(2S)-2-amino-3-chloropropanoic acid hydrochloride

• ChemBase ID: 155583
• Molecular Formular: C3H7Cl2NO2
• Molecular Mass: 159.99918
• Monoisotopic Mass: 158.98538383
• SMILES: C([C@H](C(=O)O)N)Cl.Cl
• Canonical SMILES: N[C@@H](C(=O)O)CCl.Cl
• InChI: InChI=1S/C3H6ClNO2.ClH/c4-1-2(5)3(6)7;/h2H,1,5H2,(H,6,7);1H/t2-;/m1./s1
• InChIKey: IENJPSDBNBGIEL-HSHFZTNMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-chloropropanoic acid hydrochloride
• IUPAC Traditional name: 3-chloro-D-alanine hydrochloride
• Synonyms: 3-Chloro-D-alanine Hydrochloride; D-β-Chloroalanine Hydrochloride; β-Chloro-D-alanine Hydrochloride; β-Chloro-D-alanine hydrochloride

Database IDs

• CAS Number: 51887-88-8
• MDL Number: MFCD00012616
• PubChem SID: 162249721; 24892685
• PubChem CID: 11961671

CALCULATED PROPERTIES

• Acid pKa: 1.7038734
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5330448
• LogD (pH = 7.4): -2.5628076
• Log P: -2.5328991
• Molar Refractivity: 25.092 cm^3
• Polarizability: 10.291165 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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
• Storage Temperature: -20°C

Product Information

• Linear Formula: C3H6NO2Cl · HCl

DETAILS

Toronto Research Chemicals - C364200

An effective antibacterial agent.

REFERENCES

• Manning, J.M. et al.: Proceed. Nat. Acad. Sci. U.S.A., 71, 471 (1974)