1-methyl-1H-1,3-benzodiazole-5-carbohydrazide

• ChemBase ID: 45221
• Molecular Formular: C9H10N4O
• Molecular Mass: 190.2019
• Monoisotopic Mass: 190.08546096
• SMILES: n1c2c(n(c1)C)ccc(C(=O)NN)c2
• Canonical SMILES: NNC(=O)c1ccc2c(c1)ncn2C
• InChI: InChI=1S/C9H10N4O/c1-13-5-11-7-4-6(9(14)12-10)2-3-8(7)13/h2-5H,10H2,1H3,(H,12,14)
• InChIKey: IFRTUKCDMLKZIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-1,3-benzodiazole-5-carbohydrazide
• IUPAC Traditional name: 1-methyl-1,3-benzodiazole-5-carbohydrazide
• Synonyms: 1-Methyl-1H-1,3-benzimidazole-5-carbohydrazide

Database IDs

• MDL Number: MFCD13193107
• PubChem SID: 162049984
• PubChem CID: 45588400

CALCULATED PROPERTIES

• Acid pKa: 14.103241
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.026013354
• LogD (pH = 7.4): 0.03647102
• Log P: 0.037344664
• Molar Refractivity: 53.4277 cm^3
• Polarizability: 20.66203 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252 °C; 250-252°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%