(6R,7R)-7-[2-Amino-2-(cyclohexa-1,4-dien-1-yl)acetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid--water (1/2)

HCID 169372
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
31828-50-9
Standard SMILES
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N)C3=CCC=CC3)[C@H]2SC1.O.O
InChIKey
HBKDHIDYMXXJLI-HCCBYIMHSA-N
Molecular formula
C16H23N3O6S
Average molar mass
385.4 g/mol
Monoisotopic mass
385.13075646

Overview

See also: Cephradine Dihydrate (annotation moved to).

Names & identifiers

Preferred name
(6R,7R)-7-[2-Amino-2-(cyclohexa-1,4-dien-1-yl)acetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid--water (1/2)
IUPAC
(6R,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrate
English name
Cephradine hydrate
Molecular formula
C16H23N3O6S
Molecular weight
385.43532

Names & synonyms

SCHEMBL27547040HBKDHIDYMXXJLI-HCCBYIMHSA-N(6R,7R)-7-[2-Amino-2-(cyclohexa-1,4-dien-1-yl)acetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid--water (1/2)Cefradin hydrateCefradine dihydrateCefradine (CoMpacted Powder)Cephradine hydrate USP/EP/BP(6R,7R)-7-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid(6R,7R)-7-[[(2R)-Amino-1,4-cyclohexadien-1-ylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrate5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-2-amino-2-(1,4-cyclohexadien-1-yl)acetyl]amino]-3-methyl-8-oxo-, hydrate (1:2), (6R,7R)-

Database identifiers

CAS
31828-50-9
PubChem CID
169372
DTXSID
DTXSID90185698

Properties

Computed structural properties

Topological polar surface area
140 Ų
Hydrogen bond donors
5
Hydrogen bond acceptors
8
Rotatable bonds
4
Heavy atoms
26

Physicochemical properties

Melting point
183 · 183-185℃
FDA UNII
56 PPJ9MMPE · 56PPJ9MMPE
Symbol(GHS)
8 · GHS08
Signal word
Danger
Hazard statements
334 · H334-H317
Precautionary statements
261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P261-P285-P304+P341-P342+P311-P501

Safety & regulation

Safety data

Signal word
Danger
Symbol(GHS)
GHS08
Hazard statements
H334-H317
Precautionary statements
P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P261-P285-P304+P341-P342+P311-P501

Chemistry & industry

Applications

UsesAntibacterial.

Suppliers8 total

北京华美互利生物化工010-56205725 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 +86-17392587031 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
Shaanxi Dideu New Materials Co. Ltd18192503167 · [email protected]
上海瀚香生物科技有限公司17754423994 · [email protected]

Related reactions

2 records
New reaction record

Compound notes

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