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

• ChemBase ID: 60957
• Molecular Formular: C8H14N2O2
• Molecular Mass: 170.20896
• Monoisotopic Mass: 170.1055277
• SMILES: N1=C(NCC(=O)O)CCCCC1
• Canonical SMILES: OC(=O)CNC1=NCCCCC1
• InChI: InChI=1S/C8H14N2O2/c11-8(12)6-10-7-4-2-1-3-5-9-7/h1-6H2,(H,9,10)(H,11,12)
• InChIKey: ZZKQYXZXRHAHKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 90152-88-8
• MDL Number: MFCD01724593
• PubChem SID: 162026698
• PubChem CID: 2998991

CALCULATED PROPERTIES

• Acid pKa: 3.1289752
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5115027
• LogD (pH = 7.4): -1.5101532
• Log P: -1.5100837
• Molar Refractivity: 44.4983 cm^3
• Polarizability: 17.155586 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 1.813

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%