(2R)-2-amino-3-(4-aminophenyl)propanoic acid hydrochloride

• ChemBase ID: 134291
• Molecular Formular: C9H13ClN2O2
• Molecular Mass: 216.66472
• Monoisotopic Mass: 216.06655535
• SMILES: c1cc(ccc1C[C@H](C(=O)O)N)N.Cl
• Canonical SMILES: N[C@@H](C(=O)O)Cc1ccc(cc1)N.Cl
• InChI: InChI=1S/C9H12N2O2.ClH/c10-7-3-1-6(2-4-7)5-8(11)9(12)13;/h1-4,8H,5,10-11H2,(H,12,13);1H/t8-;/m1./s1
• InChIKey: ISCZSPZLBJLJGO-DDWIOCJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(4-aminophenyl)propanoic acid hydrochloride
• IUPAC Traditional name: (2R)-2-amino-3-(4-aminophenyl)propanoic acid hydrochloride
• Synonyms: p-Amino-D-phenylalanine hydrochloride

Database IDs

• CAS Number: 196408-63-6
• MDL Number: MFCD00236783
• PubChem SID: 162228568
• PubChem CID: 56776997

CALCULATED PROPERTIES

• Acid pKa: 1.5364622
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1933882
• LogD (pH = 7.4): -2.0189147
• Log P: -2.0212572
• Molar Refractivity: 49.8167 cm^3
• Polarizability: 19.034864 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 1 M HCl: soluble50 mg/mL; H2O: soluble20 mg/mL
• Apperance: white powder

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: 2-8°C

Product Information

• Purity: ≥99% (TLC)