2-chloro-N'-(3-methylbutanoyl)propanehydrazide

• ChemBase ID: 273174
• Molecular Formular: C8H15ClN2O2
• Molecular Mass: 206.6699
• Monoisotopic Mass: 206.08220541
• SMILES: C(=O)(NNC(=O)CC(C)C)C(Cl)C
• Canonical SMILES: CC(CC(=O)NNC(=O)C(Cl)C)C
• InChI: InChI=1S/C8H15ClN2O2/c1-5(2)4-7(12)10-11-8(13)6(3)9/h5-6H,4H2,1-3H3,(H,10,12)(H,11,13)
• InChIKey: CAGQBMMDCRAQOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N'-(3-methylbutanoyl)propanehydrazide
• IUPAC Traditional name: 2-chloro-N'-(3-methylbutanoyl)propanehydrazide
• Synonyms: 2-chloro-N'-(3-methylbutanoyl)propanehydrazide

Database IDs

• MDL Number: MFCD18483278
• PubChem SID: 164329084
• PubChem CID: 54592767

CALCULATED PROPERTIES

• Acid pKa: 8.295251
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.917878
• LogD (pH = 7.4): 0.8727161
• Log P: 0.918494
• Molar Refractivity: 50.3554 cm^3
• Polarizability: 19.80027 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 0.931

Product Information

• Purity: 95%