methyl 3-amino-2-(aminomethyl)propanoate dihydrochloride

• ChemBase ID: 293059
• Molecular Formular: C5H14Cl2N2O2
• Molecular Mass: 205.08286
• Monoisotopic Mass: 204.04323306
• SMILES: O=C(OC)C(CN)CN.Cl.Cl
• Canonical SMILES: NCC(C(=O)OC)CN.Cl.Cl
• InChI: InChI=1S/C5H12N2O2.2ClH/c1-9-5(8)4(2-6)3-7;;/h4H,2-3,6-7H2,1H3;2*1H
• InChIKey: HMNGKCBLTQUNTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-2-(aminomethyl)propanoate dihydrochloride
• IUPAC Traditional name: methyl 3-amino-2-(aminomethyl)propanoate dihydrochloride
• Synonyms: Methyl 3-amino-2-(aminomethyl)propanoate dihydrochloride

Database IDs

• CAS Number: 440644-06-4
• PubChem SID: 180678590
• PubChem CID: 71720940

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.839631
• LogD (pH = 7.4): -4.263866
• Log P: -1.6092354
• Molar Refractivity: 33.4786 cm^3
• Polarizability: 13.77775 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%