benzyl (2S)-2-amino-3-hydroxypropanoate hydrochloride

• ChemBase ID: 69391
• Molecular Formular: C10H14ClNO3
• Molecular Mass: 231.67606
• Monoisotopic Mass: 231.06622099
• SMILES: C(=O)([C@H](CO)N)OCc1ccccc1.Cl
• Canonical SMILES: OC[C@@H](C(=O)OCc1ccccc1)N.Cl
• InChI: InChI=1S/C10H13NO3.ClH/c11-9(6-12)10(13)14-7-8-4-2-1-3-5-8;/h1-5,9,12H,6-7,11H2;1H/t9-;/m0./s1
• InChIKey: MGZWCDQAKCHOBX-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S)-2-amino-3-hydroxypropanoate hydrochloride
• IUPAC Traditional name: benzyl (2S)-2-amino-3-hydroxypropanoate hydrochloride
• Synonyms: L-Serine benzyl ester hydrochloride; L-Serine benzyl ester hydrochloride; H-Ser.OBzl.HCl; L-SERINE BENZYL ESTER; H-Ser-OBzl.HCl; L-丝氨酸苄酯盐酸盐

Database IDs

• CAS Number: 60022-62-0
• MDL Number: MFCD00038955
• PubChem SID: 162035117; 24899663
• PubChem CID: 12930233

CALCULATED PROPERTIES

• Acid pKa: 14.880773
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0837392
• LogD (pH = 7.4): 0.14421314
• Log P: 0.2447459
• Molar Refractivity: 51.4227 cm^3
• Polarizability: 20.607536 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 175°C dec.
• Optical Rotation: -12 (c=4 in water)

Safety Information

• Storage Condition: 0°C
• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%

DETAILS

MP Biomedicals - 02152054

Hydrochloride