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Home> Encyclopedia > Hot Product Listed 5   > 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,3-[(acetyloxy)methyl]-7-[[2-[[[(1-methylethyl)a...
1057-07-4 structure

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,3-[(acetyloxy)methyl]-7-[[2-[[[(1-methylethyl)amino][(1-methylethyl)imino]methyl]thio]acetyl]amino]-8-oxo-,(6R,7R)-

Iupac Name:[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate
CAS No.:1057-07-4
Molecular Weight:394.555
Molecular Formula:C20H26N2 (isomer)
Names and Identifiers
Synonyms

5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-7-((((((1-methylethyl)amino)((1-methylethyl)imino)methyl)thio)acetyl)amino)-8-oxo-, (6r-trans)- 5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(2-((n,n'-diisopropylamidino)thio)acetamido)-3-(hydroxymethyl)-8-oxo-, acetate 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[[[[[(1-methylethyl)amino][(1-methylethyl)imino]methyl]thio]acetyl]amino]-8-oxo-,(6R-trans)- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[2-[(N,N'-diisopropylamidino)thio]acetamido]-3-(hydroxymethyl)-8-oxo-,acetate (ester) (8CI) 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,3-[(acetyloxy)methyl]-7-[[[[[(1-methylethyl)amino][(1-methylethyl)imino]methyl]thio]acetyl]amino]-8-oxo-,(6R,7R)- (9CI) 7-(alpha-((n,n'-diisopropylamidino)thio)acetylamino)cephalosporanic acid 8M7CAS5T8L AKOS025311505 AS-16044 cefathiamidine CHEBI:134698 ZINC22001607

Inchi
InChI=1S/C26H34O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h3-7,18,20-23H,8-16H2,1-2H3/t18-,20-,21-,22-,23-,25-,26-/m0/s1
InChkey
ZGDZDAPCWHIIKB-LVYWIKMTSA-N
Canonical Smiles
CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4OC(=O)C5=CC=CC=C5)C
Isomers Smiles
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OC(=O)C5=
CC=CC=C5)C
Properties
Density
1.39
Boiling Point
661.6°Cat760mmHg
Vapour
2.4E-10mmHg at 25°C
Refractive Index
1.569
Safety and Handling
Risk Statements
R63
Safety Statements
36/37
Specification

The IUPAC name of Cefathiamidine is 3-(acetyloxymethyl)-7-[[2-[N,N'-di(propan-2-yl)carbamimidoyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid. With the CAS registry number 33075-00-2, it is also named as 7-(alpha-((N,N'-Diisopropylamidino)thio)acetylamino)cephalosporanic acid. The product's classification code is drug / therapeutic agent. Moreover, its molecular formula is C19H28N4O6S2 and its molecular weight is 472.58. 

The other characteristics of Cefathiamidine can be summarized as: (1)ACD/LogP: 2.67; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.17; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.13; (8)ACD/KOC (pH 7.4): 1.44; (9)H bond acceptors: 10; (10)H bond donors: 3; (11)XLogP3: 0.5; (12)Tautomer Count: 4; (13)Exact Mass: 472.145026; (14)MonoIsotopic Mass: 472.145026; (15)Heavy Atom Count: 31; (16)Complexity: 811; (17)Freely Rotating Bonds: 10; (18)Polar Surface Area: 159.42 Å2; (19)Index of Refraction: 1.652; (20)Molar Refractivity: 118.47 cm3; (21)Molar Volume: 323.6 cm3; (22)Polarizability: 46.96×10-24cm3; (23)Surface Tension: 54.8 dyne/cm; (24)Density: 1.45 g/cm3.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C2N1/C(=C(\CSC1C2NC(=O)CS/C(=N/C(C)C)NC(C)C)COC(=O)C)C(=O)O
(2)InChI:InChI=1/C19H28N4O6S2/c1-9(2)20-19(21-10(3)4)31-8-13(25)22-14-16(26)23-15(18(27)28)12(6-29-11(5)24)7-30-17(14)23/h9-10,14,17H,6-8H2,1-5H3,(H,20,21)(H,22,25)(H,27,28)
(3)InChIKey:JYXACOFERDBGGQ-UHFFFAOYAV
(4)Std. InChI:InChI=1S/C19H28N4O6S2/c1-9(2)20-19(21-10(3)4)31-8-13(25)22-14-16(26)23-15(18(27)28)12(6-29-11(5)24)7-30-17(14)23/h9-10,14,17H,6-8H2,1-5H3,(H,20,21)(H,22,25)(H,27,28)
(5)Std. InChIKey:JYXACOFERDBGGQ-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1260mg/kg (1260mg/kg)   Chinese Medical Journal Vol. 92, Pg. 26, 1979.
mouse LD50 intravenous 720mg/kg (720mg/kg)   Chinese Medical Journal Vol. 92, Pg. 26, 1979.

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:394.555g/mol
  • Molecular Formula:C20H26N2
  • Compound Is Canonicalized:True
  • XLogP3-AA:5.9
  • Exact Mass:394.251
  • Monoisotopic Mass:394.251
  • Complexity:665
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:43.4A^2
  • Heavy Atom Count:29
  • Defined Atom Stereocenter Count:7
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMGAAAAAAGDBAAAAGgAAAAAADxSgmAIyCIAABACI AqDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqYeIyPCPgAAAAAAAAACAAAQAACAAAIAADAAA AA==
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