N-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]methoxycarbothioamide

• ChemBase ID: 157383
• Molecular Formular: C8H12N4O3S
• Molecular Mass: 244.27088
• Monoisotopic Mass: 244.06301126
• SMILES: Cc1ncc(n1CCNC(=S)OC)[N+](=O)[O-]
• Canonical SMILES: COC(=S)NCCn1c(C)ncc1[N+](=O)[O-]
• InChI: InChI=1S/C8H12N4O3S/c1-6-10-5-7(12(13)14)11(6)4-3-9-8(16)15-2/h5H,3-4H2,1-2H3,(H,9,16)
• InChIKey: OVEVHVURWWTPFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]methoxycarbothioamide
• IUPAC Traditional name: carnidazole
• Synonyms: [2-(2-Methyl-5-nitro-imidazol-1-yl)ethyl]thiocarbamic acid O-methyl ester; Carnidazole; [2-(2-甲基-5-硝基-咪唑-1-基)乙基]硫代氨基甲酸 O-甲酯; 卡硝唑

Database IDs

• CAS Number: 42116-76-7
• EC Number: 255-663-0
• MDL Number: MFCD00866619
• Beilstein Number: 620260
• PubChem SID: 162251520
• PubChem CID: 3032998

CALCULATED PROPERTIES

• Acid pKa: 8.846547
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7600802
• LogD (pH = 7.4): 0.7483022
• Log P: 0.7618153
• Molar Refractivity: 61.9363 cm^3
• Polarizability: 23.506989 Å^3
• Polar Surface Area: 84.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: FD3912000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41-43
• Safety Statements: 29-36-37-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C8H12N4O3S

DETAILS

Sigma Aldrich - 32671

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC