4-(azepan-1-yl)-4-oxobutanoic acid

• ChemBase ID: 21866
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: N1(C(=O)CCC(=O)O)CCCCCC1
• Canonical SMILES: O=C(N1CCCCCC1)CCC(=O)O
• InChI: InChI=1S/C10H17NO3/c12-9(5-6-10(13)14)11-7-3-1-2-4-8-11/h1-8H2,(H,13,14)
• InChIKey: NQZZZROTIKCZGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepan-1-yl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(azepan-1-yl)-4-oxobutanoic acid
• Synonyms: 4-(1-Azepanyl)-4-oxobutanoic acid; 4-Azepan-1-yl-4-oxobutanoic acid

Database IDs

• CAS Number: 154740-93-9
• MDL Number: MFCD00594274
• PubChem SID: 160985173
• PubChem CID: 4658210

CALCULATED PROPERTIES

• Acid pKa: 4.6316934
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.38566044
• LogD (pH = 7.4): -2.1627736
• Log P: 0.53686136
• Molar Refractivity: 51.8956 cm^3
• Polarizability: 20.189966 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.711

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%