(2S)-2-amino-3-(4-aminophenyl)propanoic acid hydrate

• ChemBase ID: 138949
• Molecular Formular: C9H14N2O3
• Molecular Mass: 198.21906
• Monoisotopic Mass: 198.10044232
• SMILES: c1cc(ccc1C[C@@H](C(=O)O)N)N.O
• Canonical SMILES: N[C@H](C(=O)O)Cc1ccc(cc1)N.O
• InChI: InChI=1S/C9H12N2O2.H2O/c10-7-3-1-6(2-4-7)5-8(11)9(12)13;/h1-4,8H,5,10-11H2,(H,12,13);1H2/t8-;/m0./s1
• InChIKey: LPKPWQCBWORKIP-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(4-aminophenyl)propanoic acid hydrate
• IUPAC Traditional name: p-aminophenylalanine hydrate
• Synonyms: 4-Amino-L-phenylalanine hydrate; 4-氨基-L-苯丙氨酸 水合物

Database IDs

• CAS Number: 304671-92-9
• MDL Number: MFCD00150889
• PubChem SID: 162233200
• PubChem CID: 21117064

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

• Optical Rotation: [α]20/D -36°, c = 2 in H2O

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

Product Information

• Purity: 98%
• Linear Formula: H2NC6H4CH2CH(NH2)CO2H·xH2O