2-(benzylamino)acetic acid hydrochloride

• ChemBase ID: 69621
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: C(=O)(CNCc1ccccc1)O.Cl
• Canonical SMILES: OC(=O)CNCc1ccccc1.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: 2-(benzylamino)acetic acid hydrochloride
• IUPAC Traditional name: (benzylamino)acetic acid hydrochloride
• Synonyms: N-Benzylglycine hydrochloride; 2-(benzylamino)acetic acid hydrochloride; Benzylaminoacetic acid hydrochloride; N-Benzylglycine hydrochloride; N-苄基甘氨酸 盐酸盐

Database IDs

• CAS Number: 7689-50-1
• MDL Number: MFCD00156934
• PubChem SID: 24867418; 162035347
• PubChem CID: 2756624

CALCULATED PROPERTIES

• Acid pKa: 2.0534189
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4613912
• LogD (pH = 7.4): -1.4630319
• Log P: -1.4613519
• Molar Refractivity: 45.3906 cm^3
• Polarizability: 17.88541 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C; 232 °C (dec.)(lit.)
• Hydrophobicity(logP): 0.0

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Linear Formula: C6H5CH2NHCH2CO2H·HCl

DETAILS

Sigma Aldrich - 438049

Packaging
25 g in poly bottle
5 g in glass bottle