(2S)-3-amino-2-hydroxypropanoic acid

• ChemBase ID: 158442
• Molecular Formular: C3H7NO3
• Molecular Mass: 105.09258
• Monoisotopic Mass: 105.04259309
• SMILES: C([C@@H](C(=O)O)O)N
• Canonical SMILES: NC[C@@H](C(=O)O)O
• InChI: InChI=1S/C3H7NO3/c4-1-2(5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
• InChIKey: BMYNFMYTOJXKLE-REOHCLBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-amino-2-hydroxypropanoic acid
• IUPAC Traditional name: (2S)-3-amino-2-hydroxypropanoic acid
• Synonyms: (S)-2-Hydroxy-β-alanine; (S)-3-Amino-2-hydroxypropionic acid; L-Isoserine; (2S)-3-amino-2-hydroxypropanoic acid; (S)-2-羟基-β-丙氨酸; (S)-3-氨基-2-羟基丙酸; L-异丝氨酸

Database IDs

• CAS Number: 632-13-3
• MDL Number: MFCD03428326
• PubChem SID: 162252578; 24845907
• PubChem CID: 6999797

CALCULATED PROPERTIES

• Acid pKa: 3.193472
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.8899539
• LogD (pH = 7.4): -3.8903162
• Log P: -3.8887994
• Molar Refractivity: 22.041 cm^3
• Polarizability: 9.0643015 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197-198°C
• Hydrophobicity(logP): -4.138

Safety Information

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

Product Information

• Purity: ≥98.0% (TLC); 95%; 98%
• Empirical Formula (Hill Notation): C3H7NO3