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

• ChemBase ID: 68335
• Molecular Formular: C3H9ClN2O2
• Molecular Mass: 140.56876
• Monoisotopic Mass: 140.03525522
• SMILES: C(=O)([C@@H](CN)N)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-;/m1./s1
• InChIKey: SKWCZPYWFRTSDD-HSHFZTNMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2,3-diaminopropanoic acid hydrochloride
• IUPAC Traditional name: (2R)-2,3-diaminopropanoic acid hydrochloride
• Synonyms: D-(-)-2,3-Diaminopropionic acid hydrochloride; 3-Amino-D-alanine monohydrochloride; D-2,3-Diaminopropionic acid monohydrochloride; (R)-2,3-Diaminopropanoic acid hydrochloride; 3-氨基-D-丙氨酸 单盐酸盐; D-2,3-二氨基丙酸 单盐酸盐

Database IDs

• CAS Number: 6018-56-0
• MDL Number: MFCD00070606
• Beilstein Number: 5293359
• PubChem SID: 24886957; 162034066
• PubChem CID: 16218517

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: 235-240 °C (dec.)
• Optical Rotation: [α]20/D -25±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: ≥99.0% (AT); 95+%
• Empirical Formula (Hill Notation): C3H8N2O2 · HCl

DETAILS

Sigma Aldrich - 76179

Packaging
5 g in poly bottle