propan-2-yl 4-aminopiperidine-1-carboxylate hydrochloride

• ChemBase ID: 273998
• Molecular Formular: C9H19ClN2O2
• Molecular Mass: 222.71236
• Monoisotopic Mass: 222.11350554
• SMILES: C(=O)(N1CCC(CC1)N)OC(C)C.Cl
• Canonical SMILES: CC(OC(=O)N1CCC(CC1)N)C.Cl
• InChI: InChI=1S/C9H18N2O2.ClH/c1-7(2)13-9(12)11-5-3-8(10)4-6-11;/h7-8H,3-6,10H2,1-2H3;1H
• InChIKey: ZVEPTQIJIRCAMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 4-aminopiperidine-1-carboxylate hydrochloride
• IUPAC Traditional name: isopropyl 4-aminopiperidine-1-carboxylate hydrochloride
• Synonyms: propan-2-yl 4-aminopiperidine-1-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD18785598
• PubChem SID: 164329908
• PubChem CID: 54592995

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.996908
• LogD (pH = 7.4): -2.427914
• Log P: 0.020915715
• Molar Refractivity: 50.4321 cm^3
• Polarizability: 20.017399 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 0.482

Product Information

• Purity: 95%