1-amino-4-tert-butylcyclohexane-1-carboxylic acid hydrochloride

• ChemBase ID: 259335
• Molecular Formular: C11H22ClNO2
• Molecular Mass: 235.75088
• Monoisotopic Mass: 235.13390663
• SMILES: C1(C(=O)O)(CCC(C(C)(C)C)CC1)N.Cl
• Canonical SMILES: OC(=O)C1(N)CCC(CC1)C(C)(C)C.Cl
• InChI: InChI=1S/C11H21NO2.ClH/c1-10(2,3)8-4-6-11(12,7-5-8)9(13)14;/h8H,4-7,12H2,1-3H3,(H,13,14);1H
• InChIKey: GJSIHGMVBVDEET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-4-tert-butylcyclohexane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-amino-4-tert-butylcyclohexane-1-carboxylic acid hydrochloride
• Synonyms: 1-amino-4-tert-butylcyclohexane-1-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD12197008
• PubChem SID: 164315245
• PubChem CID: 45791412

CALCULATED PROPERTIES

• Acid pKa: 2.7848043
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.064053185
• LogD (pH = 7.4): -0.06489023
• Log P: -0.0636207
• Molar Refractivity: 55.2307 cm^3
• Polarizability: 22.298407 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): 0.151

Product Information

• Purity: 95%