tert-butyl 3-aminopiperidine-1-carboxylate hydrochloride

• ChemBase ID: 74254
• Molecular Formular: C10H21ClN2O2
• Molecular Mass: 236.73894
• Monoisotopic Mass: 236.1291556
• SMILES: Cl.N1(C(=O)OC(C)(C)C)CCCC(C1)N
• Canonical SMILES: NC1CCCN(C1)C(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C10H20N2O2.ClH/c1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;/h8H,4-7,11H2,1-3H3;1H
• InChIKey: DUNAVVRRZJQGCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-aminopiperidine-1-carboxylate hydrochloride
• IUPAC Traditional name: tert-butyl 3-aminopiperidine-1-carboxylate hydrochloride
• Synonyms: 3-Amino-1-tert-butoxycarbonylpiperidine hydrochloride; 3-Aminopiperidine hydrochloride, N1-BOC protected; tert-butyl 3-aminopiperidine-1-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD06691424
• PubChem SID: 162039173
• PubChem CID: 17750334

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2202446
• LogD (pH = 7.4): -1.2168616
• Log P: 0.75889534
• Molar Refractivity: 54.8495 cm^3
• Polarizability: 21.854008 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 1.684

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%