methyl 2-amino-3-(pyrrolidin-1-yl)propanoate dihydrochloride

• ChemBase ID: 275907
• Molecular Formular: C8H18Cl2N2O2
• Molecular Mass: 245.14672
• Monoisotopic Mass: 244.07453319
• SMILES: C(C(=O)OC)(CN1CCCC1)N.Cl.Cl
• Canonical SMILES: COC(=O)C(CN1CCCC1)N.Cl.Cl
• InChI: InChI=1S/C8H16N2O2.2ClH/c1-12-8(11)7(9)6-10-4-2-3-5-10;;/h7H,2-6,9H2,1H3;2*1H
• InChIKey: GPWABFCKSBLDTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3-(pyrrolidin-1-yl)propanoate dihydrochloride
• IUPAC Traditional name: methyl 2-amino-3-(pyrrolidin-1-yl)propanoate dihydrochloride
• Synonyms: methyl 2-amino-3-(pyrrolidin-1-yl)propanoate dihydrochloride

Database IDs

• MDL Number: MFCD19381977
• PubChem SID: 164331817
• PubChem CID: 54593915

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4930375
• LogD (pH = 7.4): -1.8417429
• Log P: -0.36518323
• Molar Refractivity: 46.0779 cm^3
• Polarizability: 18.562765 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 0.01

Product Information

• Purity: 95%