methyl 3-aminopropanoate hydrochloride

• ChemBase ID: 55346
• Molecular Formular: C4H10ClNO2
• Molecular Mass: 139.5807
• Monoisotopic Mass: 139.04000625
• SMILES: NCCC(=O)OC.Cl
• Canonical SMILES: COC(=O)CCN.Cl
• InChI: InChI=1S/C4H9NO2.ClH/c1-7-4(6)2-3-5;/h2-3,5H2,1H3;1H
• InChIKey: XPGRZDJXVKFLHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-aminopropanoate hydrochloride
• IUPAC Traditional name: methyl 3-aminopropanoate hydrochloride
• Synonyms: Methyl 3-aminopropionate hydrochloride; Methyl beta-alaninate hydrochloride; β-Alanine methyl ester hydrochloride; methyl 3-aminopropanoate hydrochloride; 3-氨基丙酸甲酯 盐酸盐; β-丙氨酸甲酯 盐酸盐

Database IDs

• CAS Number: 3196-73-4
• MDL Number: MFCD00039060
• Beilstein Number: 3556748
• PubChem SID: 24845830; 162060109; 24891461
• PubChem CID: 2734767

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.7278106
• LogD (pH = 7.4): -2.630606
• Log P: -0.76456875
• Molar Refractivity: 25.4719 cm^3
• Polarizability: 10.418138 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-107 °C; 104 - 106°C
• Hydrophobicity(logP): -0.399

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥98.0% (AT); 95%
• Salt Data: HCl
• Linear Formula: NH2CH2CH2COOCH3 · HCl