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7-MAC
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  • Name 7-MAC
  • EINECS611-404-7
  • CAS No. 56610-72-1
  • Density1.5 g/cm3
  • PSA176.06000
  • LogP2.74380
  • SolubilityN/A
  • Melting Point120°C(lit.)
  • FormulaC24H24N6O4S2
  • Boiling Point743.2 °C at 760 mmHg
  • Molecular Weight524.624
  • Flash Point403.2 °C
  • Transport InformationN/A
  • Appearancefaint yellow to yellow powder
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 56610-72-1 (7-MAC)
  • Hazard SymbolsN/A
  • SynonymsN/A
  • Article Data11

7-MAC Synthetic route

C31H28N6O5S2

56610-72-1

diphenylmethyl (6R,7S)-7-amino-7-methoxy-3-<<(1-methyl-1H-tetrazol-5-yl)thio>methyl>-Δ3-cephem-4-carboxylate

Conditions
ConditionsYield
With pyridine; bis(trichloromethyl) carbonate In dichloromethane at -25 - 5℃; for 3h; Reagent/catalyst; Temperature; Solvent; Inert atmosphere;94.1%
64278-77-9

(6R-cis)-7-methoxy-3-<<(1-methyl-1-H-tetrazol-5-yl)thio>methyl>-8-oxo<(phenylacetyl)amino>-5-thia-1-azabicyclo<4.2.0>oct-2-ene-2-carboxylic acid diphenylmethyl ester

56610-72-1

diphenylmethyl (6R,7S)-7-amino-7-methoxy-3-<<(1-methyl-1H-tetrazol-5-yl)thio>methyl>-Δ3-cephem-4-carboxylate

Conditions
ConditionsYield
With pyridine; phosphorus pentachloride In methanol; dichloromethane at -30 - 5℃; for 4h; Reagent/catalyst;91%
Stage #1: (6R-cis)-7-methoxy-3-<<(1-methyl-1-H-tetrazol-5-yl)thio>methyl>-8-oxo<(phenylacetyl)amino>-5-thia-1-azabicyclo<4.2.0>oct-2-ene-2-carboxylic acid diphenylmethyl ester With pyridine; phosphorus pentachloride In dichloromethane at 5 - 8℃; for 2h;
Stage #2: In methanol at -30 - -10℃; for 2h;		90%
137-07-5

2-amino-benzenethiol

75072-10-5

(6R,7S)-7-[1-Chloro-but-(E)-ylideneamino]-7-methoxy-3-(1-methyl-1H-tetrazol-5-ylsulfanylmethyl)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid benzhydryl ester

A

17229-76-4

2-propylbenzo[d]thiazole

B

56610-72-1

diphenylmethyl (6R,7S)-7-amino-7-methoxy-3-<<(1-methyl-1H-tetrazol-5-yl)thio>methyl>-Δ3-cephem-4-carboxylate

C

75072-09-2

(6R,7S)-7-Butyrylamino-7-methoxy-3-(1-methyl-1H-tetrazol-5-ylsulfanylmethyl)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid benzhydryl ester

Conditions
ConditionsYield
With pyridine In dichloromethane for 1.5h; Ambient temperature;A 45%
B 15%
C 23%
75072-10-5

(6R,7S)-7-[1-Chloro-but-(E)-ylideneamino]-7-methoxy-3-(1-methyl-1H-tetrazol-5-ylsulfanylmethyl)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid benzhydryl ester

A

17229-76-4

2-propylbenzo[d]thiazole

B

56610-72-1

diphenylmethyl (6R,7S)-7-amino-7-methoxy-3-<<(1-methyl-1H-tetrazol-5-yl)thio>methyl>-Δ3-cephem-4-carboxylate

C

75072-09-2

(6R,7S)-7-Butyrylamino-7-methoxy-3-(1-methyl-1H-tetrazol-5-ylsulfanylmethyl)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid benzhydryl ester

Conditions
ConditionsYield
With pyridine; 2-amino-benzenethiol In dichloromethane for 1.5h; Ambient temperature;A 45%
B 15%
C 23%
137-07-5

2-amino-benzenethiol

(6R,7S)-7-[5-Benzhydryloxycarbonyl-5-tert-butoxycarbonylamino-1-chloro-pent-(Z)-ylideneamino]-7-methoxy-3-(1-methyl-1H-tetrazol-5-ylsulfanylmethyl)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid benzhydryl ester

A

56610-72-1

diphenylmethyl (6R,7S)-7-amino-7-methoxy-3-<<(1-methyl-1H-tetrazol-5-yl)thio>methyl>-Δ3-cephem-4-carboxylate

B

5-Benzothiazol-2-yl-2-tert-butoxycarbonylamino-pentanoic acid benzhydryl ester

Conditions
ConditionsYield
With pyridine In dichloromethane Ambient temperature;A 25%
B 35%

(6R,7S)-7-[5-Benzhydryloxycarbonyl-5-tert-butoxycarbonylamino-1-chloro-pent-(Z)-ylideneamino]-7-methoxy-3-(1-methyl-1H-tetrazol-5-ylsulfanylmethyl)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid benzhydryl ester

A

56610-72-1

diphenylmethyl (6R,7S)-7-amino-7-methoxy-3-<<(1-methyl-1H-tetrazol-5-yl)thio>methyl>-Δ3-cephem-4-carboxylate

B

5-Benzothiazol-2-yl-2-tert-butoxycarbonylamino-pentanoic acid benzhydryl ester

Conditions
ConditionsYield
With pyridine; 2-amino-benzenethiol In dichloromethane Ambient temperature;A 25%
B 35%
56023-19-9

(6R)-7t-(3,5-di-tert-butyl-4-hydroxy-benzylideneamino)-7c-methoxy-3-(1-methyl-1H-tetrazol-5-ylsulfanylmethyl)-8-oxo-(6rH)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid benzhydryl ester

56610-72-1

diphenylmethyl (6R,7S)-7-amino-7-methoxy-3-<<(1-methyl-1H-tetrazol-5-yl)thio>methyl>-Δ3-cephem-4-carboxylate

Conditions
ConditionsYield
With girard's reagent T In methanol; ethyl acetate Ambient temperature;
57793-21-2

(6R,7S)-7-(5-Benzhydryloxycarbonyl-5-tert-butoxycarbonylamino-pentanoylamino)-7-methoxy-3-(1-methyl-1H-tetrazol-5-ylsulfanylmethyl)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid benzhydryl ester

56610-72-1

diphenylmethyl (6R,7S)-7-amino-7-methoxy-3-<<(1-methyl-1H-tetrazol-5-yl)thio>methyl>-Δ3-cephem-4-carboxylate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: phosgene-pyridine / CH2Cl2 / Ambient temperature
2: 25 percent / pyridine / CH2Cl2 / Ambient temperature
View Scheme
Multi-step reaction with 2 steps
1: phosgene-pyridine / CH2Cl2 / Ambient temperature
2: 25 percent / pyridine, o-amino-benzenethiol / CH2Cl2 / Ambient temperature
View Scheme
75072-09-2

(6R,7S)-7-Butyrylamino-7-methoxy-3-(1-methyl-1H-tetrazol-5-ylsulfanylmethyl)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid benzhydryl ester

56610-72-1

diphenylmethyl (6R,7S)-7-amino-7-methoxy-3-<<(1-methyl-1H-tetrazol-5-yl)thio>methyl>-Δ3-cephem-4-carboxylate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: phosgene-pyridine / CH2Cl2 / 3 h / Ambient temperature
2: 15 percent / pyridine, o-amino-benzenethiol / CH2Cl2 / 1.5 h / Ambient temperature
View Scheme
53090-86-1

7β-amino-3-<<(1-methyl-1H-tetrazol-5-yl)thio>methyl>ceph-3-em-4-oic acid benzhydryl ester

56610-72-1

diphenylmethyl (6R,7S)-7-amino-7-methoxy-3-<<(1-methyl-1H-tetrazol-5-yl)thio>methyl>-Δ3-cephem-4-carboxylate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: (i) benzene, (ii) PbO2, 1,2-dichloroethane, (iii) /BRN= 1098229/, benzene
2: Girard T / ethyl acetate; methanol / Ambient temperature
View Scheme

7-MAC Specification

The 7-MAC, with the cas registry number 56610-72-1, has the systematic name of diphenylmethyl (6R,7S)-7-amino-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate. This is a kind of faint yellow to yellow powder and is usually applied as the pharmaceutic intermediate, such as being the stem nucleus of some medicine as cefmetazole sodium, cefotetan.

The characteristics of this chemical are as follows: (1)ACD/LogP: 3.31; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 3.31; (4)ACD/LogD (pH 7.4): 3.31; (5)#H bond acceptors: 10; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 10; (8)Polar Surface Area: 176.06; (9)Index of Refraction: 1.733; (10)Molar Refractivity: 139.66 cm3; (11)Molar Volume: 348.5 cm3; (12)Polarizability: 55.36 ×10-24 cm3; (13)Surface Tension: 65.1 dyne/cm; (14)Density: 1.5 g/cm3; (15)Flash Point: 403.2 °C; (16)Enthalpy of Vaporization: 108.37 kJ/mol; (17)Boiling Point: 743.2 °C at 760 mmHg; (18)Vapour Pressure: 5.89E-22 mmHg at 25°C.

Additionally, you could convert the following datas into the molecular structure:
(1)SMILES:Cn1c(nnn1)SCC2=C(N3C(C(C3=O)(N)OC)SC2)C(=O)OC(c4ccccc4)c5ccccc5
(2)InChI:InChI=1/C24H24N6O4S2/c1-29-23(26-27-28-29)36-14-17-13-35-22-24(25,33-2)21(32)30(22)18(17)20(31)34-19(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,19,22H,13-14,25H2,1-2H3/t22-,24+/m1/s1
(3)InChIKey:QGXKMJVEULWQSB-VWNXMTODBW

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