2-amino-5-methylbenzohydrazide

• ChemBase ID: 78755
• Molecular Formular: C8H11N3O
• Molecular Mass: 165.19244
• Monoisotopic Mass: 165.09021199
• SMILES: Nc1ccc(cc1C(=O)NN)C
• Canonical SMILES: Cc1cc(C(=O)NN)c(cc1)N
• InChI: InChI=1S/C8H11N3O/c1-5-2-3-7(9)6(4-5)8(12)11-10/h2-4H,9-10H2,1H3,(H,11,12)
• InChIKey: TYOORXFLYLJSOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-methylbenzohydrazide
• IUPAC Traditional name: 2-amino-5-methylbenzohydrazide
• Synonyms: 2-Amino-5-methylbenzohydrazide; 2-(Hydrazinocarbonyl)-4-methylaniline; 2-Amino-5-methylbenzoic acid hydrazide

Database IDs

• CAS Number: 28461-49-6
• MDL Number: MFCD00111324
• PubChem SID: 162043518
• PubChem CID: 2774226

CALCULATED PROPERTIES

• Acid pKa: 14.905565
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.8593134
• LogD (pH = 7.4): 0.86187315
• Log P: 0.8619059
• Molar Refractivity: 49.3621 cm^3
• Polarizability: 17.494545 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-134°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold