(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid hydrate dihydrochloride

• ChemBase ID: 119855
• Molecular Formular: C9H16Cl2N2O4
• Molecular Mass: 287.14034
• Monoisotopic Mass: 286.04871236
• SMILES: C(=O)([C@H](Cc1cc(c(cc1)O)N)N)O.Cl.Cl.O
• Canonical SMILES: OC(=O)[C@H](Cc1ccc(c(c1)N)O)N.O.Cl.Cl
• InChI: InChI=1S/C9H12N2O3.2ClH.H2O/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14;;;/h1-3,7,12H,4,10-11H2,(H,13,14);2*1H;1H2/t7-;;;/m0.../s1
• InChIKey: ITQBVYBSXFBTJX-QTPLPEIMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid hydrate dihydrochloride
• IUPAC Traditional name: (2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid hydrate dihydrochloride
• Synonyms: (S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid dihydrochloride hydrate; 3-Amino-L-tyrosine dihydrochloride monohydrate; 3-氨基-L-酪氨酸二盐酸盐 二盐酸盐 一水合物

Database IDs

• CAS Number: 23279-22-3
• EC Number: 245-552-5
• MDL Number: MFCD00150105
• PubChem SID: 24848207; 162107945
• PubChem CID: 2723864

CALCULATED PROPERTIES

• Acid pKa: 1.2402794
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.466823
• LogD (pH = 7.4): -2.3239548
• Log P: -2.324949
• Molar Refractivity: 51.7976 cm^3
• Polarizability: 19.671633 Å^3
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-160 °C (dec.)(lit.)
• Optical Rotation: [α]22/D -1.6°, c = 2 in H2O

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Salt Data: 2 HCl, H2O
• Linear Formula: H2NC6H3-4-(OH)CH2CH(NH2)CO2H · 2HCl · H2O

DETAILS

Sigma Aldrich - 135496

Packaging
5 g in glass bottle