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

• ChemBase ID: 102732
• Molecular Formular: C4H10ClNO3
• Molecular Mass: 155.5801
• Monoisotopic Mass: 155.03492087
• SMILES: Cl.COC(=O)[C@@H](N)CO
• Canonical SMILES: COC(=O)[C@H](CO)N.Cl
• InChI: InChI=1S/C4H9NO3.ClH/c1-8-4(7)3(5)2-6;/h3,6H,2,5H2,1H3;1H/t3-;/m0./s1
• InChIKey: NDBQJIBNNUJNHA-DFWYDOINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-amino-3-hydroxypropanoate hydrochloride
• IUPAC Traditional name: methyl (2S)-2-amino-3-hydroxypropanoate hydrochloride
• Synonyms: L-SERINE METHYL ESTER HCl; (S)-methyl 2-amino-3-hydroxypropanoate hydrochloride; L-Serine methyl ester hydrochloride; L-SERINE METHYL ESTER HYDROCHLORIDE; H-Ser-OMe.HCl; (S)-Serine Methyl Ester Hydrochloride; Methyl L-serinate hydrochloride; L-Serine Methyl Ester Monohydrochloride; L-丝氨酸甲酯 盐酸盐; L-丝氨酸甲酯盐酸盐

Database IDs

• CAS Number: 5680-80-8
• EC Number: 227-140-7
• MDL Number: MFCD00063680
• Beilstein Number: 3559591
• PubChem SID: 24888290; 162091229; 24865794
• PubChem CID: 2723730

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

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 155°C dec.; 163 °C (dec.)(lit.); 165-167°C
• Optical Rotation: [α]20/D +3.4°, c = 4 in methanol; [α]20/D +5±0.5°, c = 2% in methanol; +5 (c=2 in methanol)

Safety Information

• Storage Condition: 0°C
• 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
• Storage Temperature: -20°C

Product Information

• Purity: ≥99.0% (AT); 98%
• Grade: purum
• Salt Data: HCl
• Optical Purity: enantiomeric ratio: ≥99.0:1.0 (GC)
• Description: L-isomer
• Linear Formula: HOCH2CH(NH2)COOCH3 · HCl
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 02102875

Hydrochloride
Crystalline

MP Biomedicals - 05222419

MP Biomedicals Rare Chemical collection

InterBioScreen - BB_NC-2218

L-isomer

Sigma Aldrich - 412201

Packaging
25 g in poly bottle
5 g in glass bottle