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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...
14301-36-1 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:N-[2-(3,4-dimethoxyphenyl)ethyl]formamide
CAS No.:14301-36-1
Molecular Weight:209.245
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/C11H15NO3/c1-14-10-4-3-9(5-6-12-8-13)7-11(10)15-2/h3-4,7-8H,5-6H2,1-2H3,(H,12,13)
InChkey
WUZNVFUYFDVUIC-UHFFFAOYSA-N
Canonical Smiles
COC1=C(C=C(C=C1)CCNC=O)OC
Properties
Density
1.39
Boiling Point
661.6°Cat760mmHg
Vapour
1.59E-06mmHg at 25°C
Refractive Index
1.508
Safety and Handling
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

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:209.245g/mol
  • Molecular Formula:C20H26N2
  • Compound Is Canonicalized:True
  • XLogP3-AA:1
  • Exact Mass:209.105
  • Monoisotopic Mass:209.105
  • Complexity:187
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:47.6A^2
  • Heavy Atom Count:15
  • Defined Atom Stereocenter Count:0
  • 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: AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADATBmAYyBoLABACI AiBCkAACCAAgIAAIiIAOiIgNJiKEsRuEMCIk1hEKqAeQ0LIOIAABAAAAQABAAAIAAACAAAAAAAAA AA==
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