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

• ChemBase ID: 145518
• Molecular Formular: C18H27ClN4O5
• Molecular Mass: 414.88378
• Monoisotopic Mass: 414.16699766
• SMILES: c1cc(ccc1C[C@@H](C(=O)O)N)N.c1cc(ccc1C[C@@H](C(=O)O)N)N.O.Cl
• Canonical SMILES: N[C@H](C(=O)O)Cc1ccc(cc1)N.N[C@H](C(=O)O)Cc1ccc(cc1)N.O.Cl
• InChI: InChI=1S/2C9H12N2O2.ClH.H2O/c2*10-7-3-1-6(2-4-7)5-8(11)9(12)13;;/h2*1-4,8H,5,10-11H2,(H,12,13);1H;1H2/t2*8-;;/m00../s1
• InChIKey: LVCNYJHEXVGOCY-OWJCAWTQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 312693-79-1
• MDL Number: MFCD03424108
• PubChem SID: 162239723; 24888446
• PubChem CID: 53393136

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: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247-249 °C(lit.)
• Optical Rotation: [α]20/D -8.5°, c = 2 in H2O

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• 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 · HCl · 1/2H2O

DETAILS

Sigma Aldrich - 857467

Packaging
250 mg in glass bottle