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Basic Information
CAS No.: 70035-75-5
Name: 7-BMAC
Molecular Structure:
Molecular Structure of 70035-75-5 (7-BMAC)
Formula: C26H25BrN6O5S2
Molecular Weight: 645.558
Synonyms: 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,7-[(bromoacetyl)amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-,diphenylmethyl ester, (6R,7S)- (9CI);(6R,7S)-7-[(Bromoacetyl)amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid diphenylmethyl ester;
Density: 1.62
PSA: 179.14000
LogP: 2.98680
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Specification

The 7-BMAC with the cas number 70035-75-5 is also called (6R,7S)-7-[(Bromoacetyl)amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid diphenylmethyl ester. The molecular formula is C26H25BrN6O5S2. This chemical is a kind of organics. It should be stored in dry and cool environment.

The properties of the chemical are: (1)ACD/LogP: 4.06; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 4.06; (4)ACD/LogD (pH 7.4): 4.06; (5)ACD/BCF (pH 5.5): 713.77; (6)ACD/BCF (pH 7.4): 713.14; (7)ACD/KOC (pH 5.5): 3838.62; (8)ACD/KOC (pH 7.4): 3835.28; (9)#H bond acceptors: 11; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 179.14 Å2; (13)Index of Refraction: 1.726; (14)Molar Refractivity: 158.43 cm3; (15)Molar Volume: 398.2 cm3; (16)Polarizability: 62.8×10-24cm3; (17)Surface Tension: 64.6 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: Cn1c(nnn1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CBr)OC)SC2)C(=O)OC(c4ccccc4)c5ccccc5
(2)InChI: InChI=1/C26H25BrN6O5S2/c1-32-25(29-30-31-32)40-15-18-14-39-24-26(37-2,28-19(34)13-27)23(36)33(24)20(18)22(35)38-21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,21,24H,13-15H2,1-2H3,(H,28,34)/t24-,26+/m1/s1
(3)InChIKey: YSKWRKCZWZYJBT-RSXGOPAZBY