3-(azepan-1-yl)-2-methylpropanehydrazide

• ChemBase ID: 238441
• Molecular Formular: C10H21N3O
• Molecular Mass: 199.29324
• Monoisotopic Mass: 199.16846231
• SMILES: C(C(=O)NN)(CN1CCCCCC1)C
• Canonical SMILES: NNC(=O)C(CN1CCCCCC1)C
• InChI: InChI=1S/C10H21N3O/c1-9(10(14)12-11)8-13-6-4-2-3-5-7-13/h9H,2-8,11H2,1H3,(H,12,14)
• InChIKey: DJCWNGJDRJTBNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepan-1-yl)-2-methylpropanehydrazide
• IUPAC Traditional name: 3-(azepan-1-yl)-2-methylpropanehydrazide
• Synonyms: 3-azepan-1-yl-2-methylpropanohydrazide

Database IDs

• MDL Number: MFCD06655152
• PubChem SID: 164294351
• PubChem CID: 3866865

CALCULATED PROPERTIES

• Acid pKa: 13.353976
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8421996
• LogD (pH = 7.4): -2.1780438
• Log P: 0.6396683
• Molar Refractivity: 58.3959 cm^3
• Polarizability: 22.580238 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.012

Product Information

• Purity: 95%