(2S)-2,3-diaminopropanoic acid hydrochloride

• ChemBase ID: 67309
• Molecular Formular: C3H9ClN2O2
• Molecular Mass: 140.56876
• Monoisotopic Mass: 140.03525522
• SMILES: C(=O)([C@@H](N)CN)O.Cl
• Canonical SMILES: N[C@H](C(=O)O)CN.Cl
• InChI: InChI=1S/C3H8N2O2.ClH/c4-1-2(5)3(6)7;/h2H,1,4-5H2,(H,6,7);1H/t2-;/m0./s1
• InChIKey: SKWCZPYWFRTSDD-DKWTVANSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,3-diaminopropanoic acid hydrochloride
• IUPAC Traditional name: 2,3-diamino-propionic acid hydrochloride; L-2,3-diaminopropionic acid hydrochloride
• Synonyms: (S)-2,3-Diaminopropanoic acid hydrochloride; L(+)-2,3-Diaminopropionic acid hydrochloride; L-2,3-Diaminopropanoic acid hydrochloride; 3-Amino-L-alanine hydrochloride; L-2,3-Diaminopropionic acid hydrochloride; 3-氨基-L-丙氨酸 盐酸盐; L-2,3-二氨基丙酸 盐酸盐

Database IDs

• CAS Number: 1482-97-9
• MDL Number: MFCD00065497
• Beilstein Number: 4263944
• PubChem SID: 162033045; 24860047
• PubChem CID: 12495315

CALCULATED PROPERTIES

• Acid pKa: 2.1010375
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.112607
• LogD (pH = 7.4): -4.0595517
• Log P: -4.0216513
• Molar Refractivity: 23.6985 cm^3
• Polarizability: 9.885121 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231-233 °C (dec.)
• Optical Rotation: [α]20/D +24±2°, c = 2% in 0.5 M HCl

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0%; ≥97.0% (AT); 95+%
• Loss on Drying: <1% loss on drying
• Empirical Formula (Hill Notation): C3H8N2O2 · HCl

DETAILS

Sigma Aldrich - 33270

Other Notes
Substrate for (Km =1mM), and competitive inhbitor (Ki =1mM, L-homoserine as substrate) of cystathionase from rat liver1
Packaging
1 g in poly tube