CAS No.147-52-4,Nafcillin Suppliers

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Basic Information

Molecular Structure:
CAS No.:	147-52-4
Name:	Nafcillin

Formula:	C₂₁H₂₂N₂O₅S
Molecular Weight:	414.482
Synonyms:	4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 6-(2-ethoxy-1-naphthamido)-3,3-dimethyl-7-oxo- (8CI);4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,6-[[(2-ethoxy-1-naphthalenyl)carbonyl]amino]-3,3-dimethyl-7-oxo-, [2S-(2a,5a,6b)]-;6-(2-Ethoxy-1-naphthamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid;Nafcilin 1;4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 6-[[(2-ethoxy-1-naphthalenyl)carbonyl]amino]-3,3-dimethyl-7-oxo-,(2S,5R,6R)-;Nallpen;Naphcillin;Penicillin,(2-ethoxy-1-naphthalenyl)-;Nafcillin [INN:BAN];
EINECS:	205-690-9
Density:	1.42 g/cm³
Boiling Point:	714.1 °C at 760 mmHg
Flash Point:	385.7 °C
PSA:	121.24000
LogP:	2.81260

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Specification

The Nafcillin, with the CAS registry number 147-52-4, is also known as (2-Ethoxy-1-naphthyl)penicillin. Its EINECS number is 205-690-9. This chemical's molecular formula is C₂₁H₂₂N₂O₅S and molecular weight is 414.48. What's more, its IUPAC name is (2S,5R,6R)-6-[(2-ethoxynaphthalene-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid. Its classification codes are: (1)Anti-Bacterial Agents; (2)Anti-Infective Agents; (3)Drug / Therapeutic Agent; (4)Human Data. As a beta-lactamase-resistant penicillin, it is used to treat infections caused by Gram-positive bacteria, in particular, species of staphylococci that are resistant to other penicillins.

Physical properties of Nafcillin are: (1)ACD/LogP: 3.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.47; (4)ACD/LogD (pH 7.4): -0.21; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.75; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 101.45 Å²; (13)Index of Refraction: 1.685; (14)Molar Refractivity: 110.26 cm³; (15)Molar Volume: 289.8 cm³; (16)Polarizability: 43.71×10^-24cm³; (17)Surface Tension: 70 dyne/cm; (18)Density: 1.42 g/cm³; (19)Flash Point: 385.7 °C; (20)Enthalpy of Vaporization: 109.6 kJ/mol; (21)Boiling Point: 714.1 °C at 760 mmHg; (22)Vapour Pressure: 2.11E-21 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O
(2)Isomeric SMILES: CCOC1=C(C2=CC=CC=C2C=C1)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O
(3)InChI: InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1
(4)InChIKey: GPXLMGHLHQJAGZ-JTDSTZFVSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
child	TDLo	unreported	1050mg/kg/1W- (1050mg/kg)	KIDNEY, URETER, AND BLADDER: INTERSTITIAL NEPHRITIS	JAMA, Journal of the American Medical Association. Vol. 225, Pg. 178, 1973.