3-[(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]propanoic acid

• ChemBase ID: 60958
• Molecular Formular: C9H16N2O2
• Molecular Mass: 184.23554
• Monoisotopic Mass: 184.12117776
• SMILES: N1=C(NCCC(=O)O)CCCCC1
• Canonical SMILES: OC(=O)CCNC1=NCCCCC1
• InChI: InChI=1S/C9H16N2O2/c12-9(13)5-7-11-8-4-2-1-3-6-10-8/h1-7H2,(H,10,11)(H,12,13)
• InChIKey: TZHUHCUUWHWQDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]propanoic acid
• IUPAC Traditional name: 3-(4,5,6,7-tetrahydro-3H-azepin-2-ylamino)propanoic acid
• Synonyms: 3-((3,4,5,6-tetrahydro-2H-azepin-7-yl)amino)propanoic acid; N-(3,4,5,6-Tetrahydro-2H-azepin-7-yl)-beta-alanine

Database IDs

• MDL Number: MFCD02674180
• PubChem SID: 162026699
• PubChem CID: 676130

CALCULATED PROPERTIES

• Acid pKa: 4.177446
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2896612
• LogD (pH = 7.4): -1.273203
• Log P: -1.273111
• Molar Refractivity: 49.1977 cm^3
• Polarizability: 18.985191 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false