(2S,3S)-2,3-dimethylbutanedioic acid; 4-[(2S)-1-(methylamino)propan-2-yl]benzene-1,2-diol

• ChemBase ID: 112511
• Molecular Formular: C16H25NO6
• Molecular Mass: 327.3728
• Monoisotopic Mass: 327.16818753
• SMILES: C[C@@H]([C@H](C)C(=O)O)C(=O)O.CNC[C@@H](C)c1ccc(O)c(O)c1
• Canonical SMILES: OC(=O)[C@H]([C@@H](C(=O)O)C)C.CNC[C@H](c1ccc(c(c1)O)O)C
• InChI: InChI=1S/C10H15NO2.C6H10O4/c1-7(6-11-2)8-3-4-9(12)10(13)5-8;1-3(5(7)8)4(2)6(9)10/h3-5,7,11-13H,6H2,1-2H3;3-4H,1-2H3,(H,7,8)(H,9,10)/t7-;3-,4-/m10/s1
• InChIKey: INFIGXCDUBMKBB-QOXRBVBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2,3-dimethylbutanedioic acid; 4-[(2S)-1-(methylamino)propan-2-yl]benzene-1,2-diol
• IUPAC Traditional name: (2S,3S)-2,3-dimethylbutanedioic acid; 4-[(2S)-1-(methylamino)propan-2-yl]benzene-1,2-diol
• Synonyms: D-EPINEPHRINE BITARTRATE

Database IDs

• CAS Number: 51-42-3
• PubChem SID: 162097545
• PubChem CID: 71299782

CALCULATED PROPERTIES

• Acid pKa: 9.26645
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.641282
• LogD (pH = 7.4): -0.94835883
• Log P: 0.6360881
• Molar Refractivity: 52.4944 cm^3
• Polarizability: 20.348747 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05224486

MP Biomedicals Rare Chemical collection