3-(azepan-1-yl)propanoic acid

• ChemBase ID: 17536
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: N1(CCC(=O)O)CCCCCC1
• Canonical SMILES: OC(=O)CCN1CCCCCC1
• InChI: InChI=1S/C9H17NO2/c11-9(12)5-8-10-6-3-1-2-4-7-10/h1-8H2,(H,11,12)
• InChIKey: XQLMHRJUEUXBPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepan-1-yl)propanoic acid
• IUPAC Traditional name: 3-(azepan-1-yl)propanoic acid
• Synonyms: 3-Azepan-1-yl-propionic acid; 3-azepan-1-ylpropanoic acid hydrochloride; 3-(azepan-1-yl)propanoic acid; 3-azepan-1-ylpropanoic acid

Database IDs

• CAS Number: 730996-05-1
• MDL Number: MFCD11502900; MFCD06208888
• PubChem SID: 160980843
• PubChem CID: 3163249

CALCULATED PROPERTIES

• Acid pKa: 3.9891274
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5412426
• LogD (pH = 7.4): -1.530849
• Log P: -1.5308201
• Molar Refractivity: 47.5151 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.176

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Salt Data: HCl