3-amino-3-cyclohexylpropanoic acid

• ChemBase ID: 42173
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: C(C(=O)O)C(C1CCCCC1)N
• Canonical SMILES: NC(C1CCCCC1)CC(=O)O
• InChI: InChI=1S/C9H17NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h7-8H,1-6,10H2,(H,11,12)
• InChIKey: XGRSAFKZAGGXJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-cyclohexylpropanoic acid
• IUPAC Traditional name: 3-amino-3-cyclohexylpropanoic acid
• Synonyms: 3-Amino-3-cyclohexylpropanoic acid; 3-AMINO-3-CYCLOHEXYLPROPIONIC ACID

Database IDs

• CAS Number: 91383-14-1; 129042-71-3
• MDL Number: MFCD01863250
• PubChem SID: 162046936
• PubChem CID: 2733681

CALCULATED PROPERTIES

• Acid pKa: 4.3285894
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0222975
• LogD (pH = 7.4): -0.99948114
• Log P: -0.999781
• Molar Refractivity: 46.118 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223 °C; 221-223°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%