2-[(methoxycarbonyl)amino]-1H-1,3-benzodiazol-3-ium chloride

• ChemBase ID: 105891
• Molecular Formular: C9H10ClN3O2
• Molecular Mass: 227.6476
• Monoisotopic Mass: 227.04615426
• SMILES: [Cl-].COC(=O)Nc1[nH+]c2ccccc2[nH]1
• Canonical SMILES: COC(=O)Nc1[nH]c2c([nH+]1)cccc2.[Cl-]
• InChI: InChI=1S/C9H9N3O2.ClH/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8;/h2-5H,1H3,(H2,10,11,12,13);1H
• InChIKey: JXBLYSQTCABEMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(methoxycarbonyl)amino]-1H-1,3-benzodiazol-3-ium chloride
• IUPAC Traditional name: 2-[(methoxycarbonyl)amino]-3H-1,3-benzodiazol-1-ium chloride
• Synonyms: MEDAMINE

Database IDs

• CAS Number: 10605-21-7
• EC Number: 234-232-0
• PubChem SID: 162092621
• PubChem CID: 31900

CALCULATED PROPERTIES

• Acid pKa: 9.699461
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.7764353
• LogD (pH = 7.4): 1.7985264
• Log P: 1.8007555
• Molar Refractivity: 62.1168 cm^3
• Polarizability: 20.477356 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• RTECS: DD6500000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• Hazard Class: 9
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: R:40-58
• Safety Statements: S:36/37-61
• Emergency Response Guidebook(ERG) Number: 171

Product Information

• Purity: >98%

DETAILS

MP Biomedicals - 02194994

Antihelmentic similar in structure to nocodazole that inhibits interferon induction.
Purity: >98%