(2S)-2-aminobutanoic acid formaldehyde hydrochloride

• ChemBase ID: 298247
• Molecular Formular: C5H12ClNO3
• Molecular Mass: 169.60668
• Monoisotopic Mass: 169.05057093
• SMILES: CC[C@@H](C(=O)O)N.C=O.Cl
• Canonical SMILES: CC[C@@H](C(=O)O)N.C=O.Cl
• InChI: InChI=1S/C4H9NO2.CH2O.ClH/c1-2-3(5)4(6)7;1-2;/h3H,2,5H2,1H3,(H,6,7);1H2;1H/t3-;;/m0../s1
• InChIKey: GUZIZUMRUDPYFO-QTNFYWBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-aminobutanoic acid formaldehyde hydrochloride
• IUPAC Traditional name: (-)-2-aminobutyric acid formaldehyde hydrochloride
• Synonyms: (S)-2-Amino-3-ethoxypropionic acid hydrochloride; O-Ethoxy-L-serine hydrochloride; O-乙氧基-L-丝氨酸盐酸盐

Database IDs

• CAS Number: 4775-82-0
• MDL Number: MFCD06797557
• PubChem SID: 180683778
• PubChem CID: 73995427

CALCULATED PROPERTIES

• Acid pKa: 2.615755
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3183894
• LogD (pH = 7.4): -2.3208885
• Log P: -2.3181498
• Molar Refractivity: 25.0213 cm^3
• Polarizability: 10.177998 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%