4-(aminomethyl)benzohydrazide

• ChemBase ID: 230474
• Molecular Formular: C8H11N3O
• Molecular Mass: 165.19244
• Monoisotopic Mass: 165.09021199
• SMILES: C(=O)(c1ccc(cc1)CN)NN
• Canonical SMILES: NNC(=O)c1ccc(cc1)CN
• InChI: InChI=1S/C8H11N3O/c9-5-6-1-3-7(4-2-6)8(12)11-10/h1-4H,5,9-10H2,(H,11,12)
• InChIKey: ORDGVWFOWIEHDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)benzohydrazide
• IUPAC Traditional name: 4-(aminomethyl)benzohydrazide
• Synonyms: 4-Aminomethyl-benzoic acid hydrazide

Database IDs

• CAS Number: 35008-93-6
• MDL Number: MFCD00182661
• PubChem SID: 164286384
• PubChem CID: 736896

CALCULATED PROPERTIES

• Acid pKa: 14.374433
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.3216026
• LogD (pH = 7.4): -2.2838304
• Log P: -0.34682116
• Molar Refractivity: 48.0939 cm^3
• Polarizability: 17.946995 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): -0.783

Product Information

• Purity: 95%