4-(azepan-1-yl)butanoic acid

• ChemBase ID: 18561
• Molecular Formular: C10H19NO2
• Molecular Mass: 185.26336
• Monoisotopic Mass: 185.14157885
• SMILES: N1(CCCC(=O)O)CCCCCC1
• Canonical SMILES: OC(=O)CCCN1CCCCCC1
• InChI: InChI=1S/C10H19NO2/c12-10(13)6-5-9-11-7-3-1-2-4-8-11/h1-9H2,(H,12,13)
• InChIKey: GFGARPFCEPBBDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepan-1-yl)butanoic acid
• IUPAC Traditional name: 4-(azepan-1-yl)butanoic acid
• Synonyms: 4-(1-azepanyl)butanoic acid; 4-Azepan-1-yl-butyric acid

Database IDs

• CAS Number: 753391-71-8
• MDL Number: MFCD06208889
• PubChem SID: 160981868
• PubChem CID: 6496942

CALCULATED PROPERTIES

• Acid pKa: 4.5003815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2757429
• LogD (pH = 7.4): -1.2424371
• Log P: -1.2429003
• Molar Refractivity: 52.2701 cm^3
• Polarizability: 20.459267 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false