2,3-dihydroxybutanedioic acid; 3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol

• ChemBase ID: 287313
• Molecular Formular: C13H19NO8
• Molecular Mass: 317.29186
• Monoisotopic Mass: 317.11106657
• SMILES: Oc1cccc([C@@H](O)CNC)c1.O=C(O)C(O)C(O)C(=O)O
• Canonical SMILES: OC(=O)C(C(C(=O)O)O)O.CNC[C@@H](c1cccc(c1)O)O
• InChI: InChI=1S/C9H13NO2.C4H6O6/c1-10-6-9(12)7-3-2-4-8(11)5-7;5-1(3(7)8)2(6)4(9)10/h2-5,9-12H,6H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t9-;/m0./s1
• InChIKey: NHKOTKKHHYKARN-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxybutanedioic acid; 3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol
• IUPAC Traditional name: (.+-.)-tartaric acid; phenylephrine
• Synonyms: (R)-3-(1-Hydroxy-2-(methylamino)ethyl)phenol 2,3-dihydroxysuccinate

Database IDs

• CAS Number: 17162-39-9
• MDL Number: MFCD00060166
• PubChem SID: 180672844
• PubChem CID: 44630434

CALCULATED PROPERTIES

• Acid pKa: 9.067801
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.5509999
• LogD (pH = 7.4): -1.3510551
• Log P: -0.070160724
• Molar Refractivity: 47.2494 cm^3
• Polarizability: 18.594257 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%