2-methylbutanehydrazide

• ChemBase ID: 60257
• Molecular Formular: C5H12N2O
• Molecular Mass: 116.16158
• Monoisotopic Mass: 116.09496301
• SMILES: C(=O)(NN)C(CC)C
• Canonical SMILES: CC(C(=O)NN)CC
• InChI: InChI=1S/C5H12N2O/c1-3-4(2)5(8)7-6/h4H,3,6H2,1-2H3,(H,7,8)
• InChIKey: XZHQUWDDJFKLND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbutanehydrazide
• IUPAC Traditional name: 2-methylbutyric acid hydrazide
• Synonyms: 2-methylbutanehydrazide; 2-Methylbutanohydrazide

Database IDs

• CAS Number: 70195-11-8
• MDL Number: MFCD09727596
• PubChem SID: 162025998
• PubChem CID: 16780899

CALCULATED PROPERTIES

• Acid pKa: 13.414492
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.3588088
• LogD (pH = 7.4): 0.36129457
• Log P: 0.36132678
• Molar Refractivity: 32.7524 cm^3
• Polarizability: 12.581209 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): -0.257

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%