3-amino-3-(cyclohex-3-en-1-yl)propanoic acid

• ChemBase ID: 42430
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: C(C(=O)O)C(C1CC=CCC1)N
• Canonical SMILES: OC(=O)CC(C1CCC=CC1)N
• InChI: InChI=1S/C9H15NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-2,7-8H,3-6,10H2,(H,11,12)
• InChIKey: OKMZPKFSMUMBRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(cyclohex-3-en-1-yl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(cyclohex-3-en-1-yl)propanoic acid
• Synonyms: 3-Amino-3-(3-cyclohexenyl)propanoic acid

Database IDs

• CAS Number: 40125-69-7
• MDL Number: MFCD02653301
• PubChem SID: 162047193
• PubChem CID: 2764413

CALCULATED PROPERTIES

• Acid pKa: 4.2621512
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.38102
• LogD (pH = 7.4): -1.3613765
• Log P: -1.3616074
• Molar Refractivity: 47.2346 cm^3
• Polarizability: 18.377064 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211 °C; 209-211°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%