methyl N-[(4,5,6,7-2H4)-1H-1,3-benzodiazol-2-yl]carbamate

• ChemBase ID: 163623
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: c1ccc2c(c1)[nH]c(n2)NC(=O)OC
• Canonical SMILES: COC(=O)Nc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)
• InChIKey: TWFZGCMQGLPBSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-[(4,5,6,7-^2H₄)-1H-1,3-benzodiazol-2-yl]carbamate
• IUPAC Traditional name: methyl N-[(4,5,6,7-^2H₄)-1H-1,3-benzodiazol-2-yl]carbamate
• Synonyms: N-1H-(Benzimidazol-d4)-2-yl-carbamic Acid Methyl Ester; 2-(Benzimidazole-d4)carbamic Acid Methyl Ester; Carbendazole-d4; BMC-d4; MBC-d4; BCM-d4; BAS-3460-d4; BAS-67054-d4; CTR-6669; -d4; Carbendazim-d4

Database IDs

• CAS Number: 291765-95-2
• PubChem SID: 162257758
• PubChem CID: 10584007

CALCULATED PROPERTIES

• Acid pKa: 9.699461
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7764353
• LogD (pH = 7.4): 1.7985264
• Log P: 1.8007555
• Molar Refractivity: 50.9284 cm^3
• Polarizability: 20.23957 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid
• Melting Point: >300°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - C175902

Labelled Carbendazim. Fungicide.

REFERENCES

• Zeng, Z., et al.: J. Agric. Food Chem., 44, 3374 (1996)
• Lewis, D., et al.: Xenobiotica, 28, 235 (1996)
• Hodgson, E., et al.: J. Biochem. Mol. Toxicol., 21, 182 (1996)