2-(2-oxoazepan-1-yl)acetic acid

• ChemBase ID: 18638
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: N1(C(=O)CCCCC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCCCCC1=O
• InChI: InChI=1S/C8H13NO3/c10-7-4-2-1-3-5-9(7)6-8(11)12/h1-6H2,(H,11,12)
• InChIKey: XDUKSLKUCXNKPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxoazepan-1-yl)acetic acid
• IUPAC Traditional name: (2-oxoazepan-1-yl)acetic acid
• Synonyms: (2-oxoazepan-1-yl)acetic acid; (2-Oxo-azepan-1-yl)-acetic acid; 2-(2-oxoazepan-1-yl)acetic acid

Database IDs

• CAS Number: 35048-56-7
• MDL Number: MFCD06357440
• PubChem SID: 160981945
• PubChem CID: 3855720

CALCULATED PROPERTIES

• Acid pKa: 4.047198
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4530418
• LogD (pH = 7.4): -3.1201916
• Log P: 0.011187405
• Molar Refractivity: 42.4412 cm^3
• Polarizability: 16.539392 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 0.758

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%