3-{[(tert-butoxy)carbonyl]amino}cyclohexane-1-carboxylic acid

• ChemBase ID: 269627
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: C(=O)(NC1CC(C(=O)O)CCC1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCCC(C1)C(=O)O
• InChI: InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-9-6-4-5-8(7-9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)
• InChIKey: JSGHMGKJNZTKGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]cyclohexane-1-carboxylic acid
• Synonyms: 3-{[(tert-butoxy)carbonyl]amino}cyclohexane-1-carboxylic acid; 3-(Boc-amino)cyclohexanecarboxylic acid; 3-(Boc-氨基)环己烷羧酸

Database IDs

• CAS Number: 334932-13-7
• MDL Number: MFCD03453252
• PubChem SID: 164325537
• PubChem CID: 4420316

CALCULATED PROPERTIES

• Acid pKa: 4.540797
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.88535357
• LogD (pH = 7.4): -0.8870501
• Log P: 1.8886535
• Molar Refractivity: 62.0459 cm^3
• Polarizability: 24.582556 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 2.165

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98+%