2,3,4-trihydroxybutanoic acid; 4-(2-amino-1-hydroxyethyl)benzene-1,2-diol

• ChemBase ID: 262559
• Molecular Formular: C12H19NO8
• Molecular Mass: 305.28116
• Monoisotopic Mass: 305.11106657
• SMILES: C(C(=O)O)(C(O)CO)O.c1c(c(ccc1C(O)CN)O)O
• Canonical SMILES: OCC(C(C(=O)O)O)O.NCC(c1ccc(c(c1)O)O)O
• InChI: InChI=1S/C8H11NO3.C4H8O5/c9-4-8(12)5-1-2-6(10)7(11)3-5;5-1-2(6)3(7)4(8)9/h1-3,8,10-12H,4,9H2;2-3,5-7H,1H2,(H,8,9)
• InChIKey: YWJVWXHLEBGRLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4-trihydroxybutanoic acid; 4-(2-amino-1-hydroxyethyl)benzene-1,2-diol
• IUPAC Traditional name: 2,3,4-trihydroxybutanoic acid; noradrenaline
• Synonyms: 2,3,4-trihydroxybutanoic acid; 4-(2-amino-1-hydroxyethyl)benzene-1,2-diol

Database IDs

• MDL Number: MFCD12913195
• PubChem SID: 164318469
• PubChem CID: 45792107

CALCULATED PROPERTIES

• Acid pKa: 9.500885
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -3.0654356
• LogD (pH = 7.4): -1.8244592
• Log P: -0.6835134
• Molar Refractivity: 44.4557 cm^3
• Polarizability: 17.37873 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): -0.989

Product Information

• Purity: 95%