methyl 2-amino-4-(piperidin-1-yl)butanoate dihydrochloride

• ChemBase ID: 284966
• Molecular Formular: C10H22Cl2N2O2
• Molecular Mass: 273.19988
• Monoisotopic Mass: 272.10583331
• SMILES: C(=O)(C(CCN1CCCCC1)N)OC.Cl.Cl
• Canonical SMILES: COC(=O)C(CCN1CCCCC1)N.Cl.Cl
• InChI: InChI=1S/C10H20N2O2.2ClH/c1-14-10(13)9(11)5-8-12-6-3-2-4-7-12;;/h9H,2-8,11H2,1H3;2*1H
• InChIKey: MFBCWZOACUKRTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-(piperidin-1-yl)butanoate dihydrochloride
• IUPAC Traditional name: methyl 2-amino-4-(piperidin-1-yl)butanoate dihydrochloride
• Synonyms: methyl 2-amino-4-(piperidin-1-yl)butanoate dihydrochloride

Database IDs

• MDL Number: MFCD20731181
• PubChem SID: 180670497
• PubChem CID: 56828064

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.403249
• LogD (pH = 7.4): -1.4314737
• Log P: 0.13934518
• Molar Refractivity: 55.5443 cm^3
• Polarizability: 22.239014 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 0.248

Product Information

• Purity: 95%