bis((2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid) trihydrate

• ChemBase ID: 145861
• Molecular Formular: C20H32N2O11
• Molecular Mass: 476.47488
• Monoisotopic Mass: 476.20060985
• SMILES: CC(Cc1ccc(c(c1)O)O)(C(=O)O)N.CC(Cc1ccc(c(c1)O)O)(C(=O)O)N.O.O.O
• Canonical SMILES: OC(=O)C(Cc1ccc(c(c1)O)O)(N)C.OC(=O)C(Cc1ccc(c(c1)O)O)(N)C.O.O.O
• InChI: InChI=1S/2C10H13NO4.3H2O/c2*1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6;;;/h2*2-4,12-13H,5,11H2,1H3,(H,14,15);3*1H2/t2*10-;;;/m00.../s1
• InChIKey: YKFCISHFRZHKHY-NGQGLHOPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid) trihydrate
• IUPAC Traditional name: bis(methyldopa) trihydrate
• Synonyms: α-Methyl-L-DOPA; L-α-Methyl-DOPA; (-)-3-(3,4-Dihydroxyphenyl)-2-methyl-L-alanine sesquihydrate; α-甲基-L-多巴; L-α-甲基多巴; (-)-3-(3,4-二羟基苯基)-2-甲基-L-丙氨酸 倍半水合物

Database IDs

• CAS Number: 41372-08-1
• EC Number: 209-089-2
• PubChem SID: 24888444; 162240062
• PubChem CID: 38852

CALCULATED PROPERTIES

• Acid pKa: 1.7286927
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.3594157
• LogD (pH = 7.4): -1.3670306
• Log P: -1.3594803
• Molar Refractivity: 53.7914 cm^3
• Polarizability: 20.989363 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Optical Rotation: [α]25/D -13°, c = 1 in H2O

Safety Information

• RTECS: YP2860000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Linear Formula: (HO)2C6H3CH2C(CH3)(NH2)CO2H · 11/2H2O

DETAILS

Sigma Aldrich - 857416

Packaging
5 g in glass bottle