(2R)-2-aminopropanoic acid

• ChemBase ID: 1558
• Molecular Formular: C3H7NO2
• Molecular Mass: 89.09318
• Monoisotopic Mass: 89.04767847
• SMILES: C[C@@H](N)C(=O)O
• Canonical SMILES: C[C@H](C(=O)O)N
• InChI: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1
• InChIKey: QNAYBMKLOCPYGJ-UWTATZPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-aminopropanoic acid
• IUPAC Traditional name: D-alanine
• Synonyms: 2-Aminopropanoic acid; Alanine; D-Alanine; H-D-Ala-OH; D-2-Aminopropionic acid; D-Alanine; (R)-2-Aminopropionic acid; D-α-ALANINE; (R)-2-氨基丙酸; D-丙氨酸

Database IDs

• CAS Number: 338-69-2
• EC Number: 206-126-4; 206-418-1
• MDL Number: MFCD00008077
• Beilstein Number: 1720249
• Merck Index: 14204
• PubChem SID: 24845821; 24891121; 46508779; 160965015
• PubChem CID: 5950; 71080
• CHEBI ID: 57416
• CHEMBL: 66693
• Chemspider ID: 64234
• IUPHAR ligand ID: 720
• KEGG ID: C01401
• Unique Ingredient Identifier: 1FU7983T0U
• Wikipedia Title: Alanine

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4748974
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.840927
• LogD (pH = 7.4): -2.843974
• Log P: -2.840788
• Molar Refractivity: 20.4973 cm^3
• Polarizability: 8.358352 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -3.05
• LOG S: 0.7
• Solubility (Water): 4.47e+02 g/l

PROPERTIES

Physical Property

• Solubility: 165 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; 167.2 g/L (25 °C) in water
• Apperance: white powder
• Melting Point: 258°C (subl.); 291 °C (dec.)(lit.); ca 295°C dec.
• Density: 1.424 g/cm^3
• Optical Rotation: [α]20/D -14.0±1°, c = 5% in 5 M HCl; [α]20/D -14.2°, c = 6 in 1 M HCl; -14 (c=5 in 5N HCl)
• pKa: 2.35 (carboxyl), 9.69 (amino)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 1
• TSCA Listed: false; 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98% (TLC); ≥99%; ≥99.0% (NT); 99%
• Grade: puriss.
• Optical Purity: ee: 99% (GLC)
• Ignition Residue: ≤0.05%
• Linear Formula: CH3CH(NH2)CO2H

DETAILS

MP Biomedicals - 05204557

MP Biomedicals Rare Chemical collection

DrugBank - DB01786

Drug information: experimental

Sigma Aldrich - A7377

包装
5, 25, 100 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. A7377.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.