CAS No.32887-03-9,4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(hexahydro-1H-azepin-1-yl)methylene]amino]-3,3-dimethyl-7-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, monohydrochloride, [2S-(2alpha,5alpha,6beta)]- Suppliers

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Basic Information

Molecular Structure:
CAS No.:	32887-03-9
Name:	4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(hexahydro-1H-azepin-1-yl)methylene]amino]-3,3-dimethyl-7-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, monohydrochloride, [2S-(2alpha,5alpha,6beta)]-

Formula:	C21H33 N3 O5 S . Cl H
Molecular Weight:	476.09
Synonyms:	4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 6-[[(hexahydro-1H-azepin-1-yl)methylene]amino]-3,3-dimethyl-7-oxo-,(2,2-dimethyl-1-oxopropoxy)methyl ester, monohydrochloride, (2S,5R,6R)- (9CI);4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,6-[[(hexahydro-1H-azepin-1-yl)methylene]amino]-3,3-dimethyl-7-oxo-,(2,2-dimethyl-1-oxopropoxy)methyl ester, monohydrochloride, [2S-(2a,5a,6b)]-; 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(hexahydro-1H-azepin-1-yl)methylene]amino]-3,3-dimethyl-7-oxo-,hydroxymethyl ester pivalate (ester), monohydrochloride, (+)- (8CI); Melysin;Pivmecillinam hydrochloride; Selexid
Density:	1.3g/cm³
Melting Point:	172-173°
Boiling Point:	581°Cat760mmHg
Flash Point:	305.2°C
Safety:	Moderately toxic by ingestion, subcutaneous, and intravenous routes. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of SO_x, NO_x, and HCl.
PSA:	113.81000
LogP:	3.08940

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Chemistry

Product Name: Melysin (CAS NO.32887-03-9)

Molecular Formula: C₂₁H₃₄ClN₃O₅S
Molecular Weight: 476.02976g/mol
Mol File: 32887-03-9.mol
Einecs: 251-278-7
Boiling point: 602.6 °C at 760 mmHg
Flash Point: 318.2 °C
Enthalpy of Vaporization: 91.3 kJ/mol
Vapour Pressure: 8.52E-15 mmHg at 25°C
H-Bond Donor: 1
H-Bond Acceptor: 7
Structure Descriptors of Melysin (CAS NO.32887-03-9):
IUPAC Name: 2,2-dimethylpropanoyloxymethyl(2S,5R,6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylatehydrochloride
Canonical SMILES: CC1(C(N2C(S1)C(C2=O)N=CN3CCCCCC3)C(=O)OCOC(=O)C(C)(C)C)C.Cl
Isomeric SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N=CN3CCCCCC3)C(=O)OCOC(=O)C(C)(C)C)C.Cl
InChI: InChI=1S/C21H33N3O5S.ClH/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23;/h12,14-15,17H,6-11,13H2,1-5H3;1H/t14-,15+,17-;/m1./s1
InChIKey: UHPXMYLONAGUPC-WKLLBTDKSA-N

Toxicity Data With Reference

1.	orl-mky TDLo:57,330 mg/kg (91D male):REP	JZKEDZ Jitchuken, Zenrinsho Kenkyuho. Central Institute for Experimental Animals, Preclinical Reports. 2 (1976),171.
2.	orl-rat LD50:9500 mg/kg	NIIRDN “Drugs in Japan. Ethical Drugs, 6th Edition 1982“ Edited by Japan Pharmaceutical Information Center. 6 (1982),632.
3.	scu-rat LD50:2100 mg/kg	IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. 9 (1978),1066.
4.	ivn-rat LD50:465 mg/kg	IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. 9 (1978),1066.
5.	orl-mus LD50:3020 mg/kg	NIIRDN “Drugs in Japan. Ethical Drugs, 6th Edition 1982“ Edited by Japan Pharmaceutical Information Center. 6 (1982),632.
6.	scu-mus LD50:1930 mg/kg	IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. 9 (1978),1066.
7.	ivn-mus LD50:475 g/kg	IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. 9 (1978),1066.

Safety Profile

Moderately toxic by ingestion, subcutaneous, and intravenous routes. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of SO_x, NO_x, and HCl.

Specification

Melysin ,its CAS NO. is 32887-03-9,the synonyms is EINECS 251-278-7 ; FL-1039 ; Pivmecilinamo clorhidrato ; Pivmecillinam hydrochloride ; Selexid ; 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((hexahydro-1H-azepin-1-yl)methylene)amino)-3,3-dimethyl-7-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, monohydrochloride, (2S,5R,6R)- ; 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((hexahydro-1H-azepin-1-yl)methylene)amino)-3,3-dimethyl-7-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, monohydrochloride, (2S-(2alpha,5alpha,6beta))- .