2-amino-3-(benzyloxy)propanoic acid

• ChemBase ID: 131837
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: c1ccc(cc1)COCC(C(=O)O)N
• Canonical SMILES: NC(C(=O)O)COCc1ccccc1
• InChI: InChI=1S/C10H13NO3/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)
• InChIKey: IDGQXGPQOGUGIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(benzyloxy)propanoic acid
• IUPAC Traditional name: benzylserine
• Synonyms: (±)-2-Amino-3-benzyloxypropionic acid; O-Benzyl-DL-serine; (+/-)-2-Amino-3-(benzyloxy)propionic acid; H-DL-Ser(Bzl)-OH; O-苄基-DL-丝氨酸

Database IDs

• CAS Number: 5445-44-3
• EC Number: 226-650-7
• MDL Number: MFCD00021724
• Beilstein Number: 3204905
• PubChem SID: 24848396; 24891412; 162226114
• PubChem CID: 4573

CALCULATED PROPERTIES

• Acid pKa: 2.2608705
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5190431
• LogD (pH = 7.4): -1.5338768
• Log P: -1.5193233
• Molar Refractivity: 51.4048 cm^3
• Polarizability: 20.429953 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~227 °C (dec.); ca 225°C dec.

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (NT)
• Linear Formula: C6H5CH2OCH2CH(NH2)COOH