methyl 3-amino-2-benzylpropanoate hydrochloride

• ChemBase ID: 136233
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: COC(=O)C(Cc1ccccc1)CN.Cl
• Canonical SMILES: NCC(C(=O)OC)Cc1ccccc1.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-14-11(13)10(8-12)7-9-5-3-2-4-6-9;/h2-6,10H,7-8,12H2,1H3;1H
• InChIKey: LDJFZHXXSXJPDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-2-benzylpropanoate hydrochloride
• IUPAC Traditional name: methyl 3-amino-2-benzylpropanoate hydrochloride
• Synonyms: 2-Benzyl-β-alanine methyl ester hydrochloride; Methyl α-(aminomethyl)benzenepropanoate hydrochloride; Methyl 3-amino-2-benzylpropionate hydrochloride; Methyl (RS)-2-(aminomethyl)-3-phenylpropionate hydrochloride; α-(氨基甲基)-苯丙酸甲酯 盐酸盐; 2-苄基-β-丙氨酸甲酯 盐酸盐; 3-氨基-2-苄基丙酸甲酯 盐酸盐; (RS)-2-(氨甲基)-3-苯基丙酸甲酯 盐酸盐

Database IDs

• CAS Number: 864182-43-4
• MDL Number: MFCD06740371
• PubChem SID: 162230504
• PubChem CID: 42614490

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5802583
• LogD (pH = 7.4): -0.3684426
• Log P: 1.3567902
• Molar Refractivity: 54.7424 cm^3
• Polarizability: 21.82539 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310

Product Information

• Purity: ≥96.5% (HPLC); 96.5-103.5% (AT); 97%
• Empirical Formula (Hill Notation): C11H15NO2 · HCl

DETAILS

Sigma Aldrich - 726273

Packaging
1, 5 g in glass bottle