hydrogen methyl 2-amino-3-hydroxypropanoate chloride

• ChemBase ID: 292196
• Molecular Formular: C4H9ClNO3-
• Molecular Mass: 154.57216
• Monoisotopic Mass: 154.02709583
• SMILES: C(O)C(N)C(=O)OC.[Cl-]
• Canonical SMILES: COC(=O)C(CO)N.[Cl-]
• InChI: InChI=1S/C4H9NO3.ClH/c1-8-4(7)3(5)2-6;/h3,6H,2,5H2,1H3;1H/p-1
• InChIKey: NDBQJIBNNUJNHA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrogen methyl 2-amino-3-hydroxypropanoate chloride
• IUPAC Traditional name: hydrogen methyl 2-amino-3-hydroxypropanoate chloride
• Synonyms: Methyl-DL-serine hydrochloride

Database IDs

• CAS Number: 5619-04-5
• MDL Number: MFCD00012593
• PubChem SID: 180677727
• PubChem CID: 71774648

CALCULATED PROPERTIES

• Acid pKa: 14.880805
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8088803
• LogD (pH = 7.4): -1.5804076
• Log P: -1.4797273
• Molar Refractivity: 26.8101 cm^3
• Polarizability: 11.100558 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%