benzyl(carboxymethyl)azanium chloride

• ChemBase ID: 302416
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: c1ccc(cc1)C[NH2+]CC(=O)O.[Cl-]
• Canonical SMILES: OC(=O)C[NH2+]Cc1ccccc1.[Cl-]
• InChI: InChI=1S/C9H11NO2.ClH/c11-9(12)7-10-6-8-4-2-1-3-5-8;/h1-5,10H,6-7H2,(H,11,12);1H
• InChIKey: BUZJPENZWLUHJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(carboxymethyl)azanium chloride
• IUPAC Traditional name: benzyl(carboxymethyl)azanium chloride
• Synonyms: N-Benzylglycine hydrochloride; N-苄基甘氨酸盐酸盐

Database IDs

• CAS Number: 7689-50-1
• EC Number: 000-000-0
• MDL Number: MFCD00156934
• Beilstein Number: 3915652

CALCULATED PROPERTIES

• Acid pKa: 2.0534189
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4613912
• LogD (pH = 7.4): -1.4630319
• Log P: -1.4613519
• Molar Refractivity: 56.8055 cm^3
• Polarizability: 17.819128 Å^3
• Polar Surface Area: 53.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 220°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%