Home > Compound List > Compound details
74431-23-5 molecular structure
click picture or here to close

(6S)-6-[(1R)-1-hydroxyethyl]-3-[(2-methanimidamidoethyl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid hydrate

ChemBase ID: 171572
Molecular Formular: C12H19N3O5S
Molecular Mass: 317.36136
Monoisotopic Mass: 317.10454172
SMILES and InChIs

SMILES:
[C@@H]1(C(=O)N2C1CC(=C2C(=O)O)SCCNC=N)[C@@H](C)O.O
Canonical SMILES:
C[C@H]([C@@H]1C2CC(=C(N2C1=O)C(=O)O)SCCNC=N)O.O
InChI:
InChI=1S/C12H17N3O4S.H2O/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17;/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19);1H2/t6-,7?,9-;/m1./s1
InChIKey:
GSOSVVULSKVSLQ-JGJCRCBPSA-N

Cite this record

CBID:171572 http://www.chembase.cn/molecule-171572.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6S)-6-[(1R)-1-hydroxyethyl]-3-[(2-methanimidamidoethyl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid hydrate
IUPAC Traditional name
(6S)-6-[(1R)-1-hydroxyethyl]-3-[(2-methanimidamidoethyl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid hydrate
Synonyms
MK-787
Imipenem, Monohydrate
CAS Number
74431-23-5
PubChem SID
164227482
PubChem CID
71749470

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC I465200 external link Add to cart
PubChem 71749470 external link
Data Source Data ID Price
TRC
I465200 external link Add to cart Please log in.
Data Source Data ID
PubChem 71749470 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9336088  H Acceptors
H Donor LogD (pH = 5.5) -3.8067136 
LogD (pH = 7.4) -3.7972186  Log P -3.7971773 
Molar Refractivity 86.1362 cm3 Polarizability 28.549414 Å3
Polar Surface Area 113.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
Off-White to Pale Yellow Solid expand Show data source
Melting Point
193-198°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - I465200 external link
An extremely broad-spectrum semi-synthetic antibiotic.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Oberholtzer, E.R.: Anal. Profiles Drug Subs., 17, 73 (1988)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle