(2S)-2-amino-3-(4-hydroxyphenyl)propanal

• ChemBase ID: 3608
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: N[C@H](C=O)Cc1ccc(cc1)O
• Canonical SMILES: O=C[C@H](Cc1ccc(cc1)O)N
• InChI: InChI=1S/C9H11NO2/c10-8(6-11)5-7-1-3-9(12)4-2-7/h1-4,6,8,12H,5,10H2/t8-/m0/s1
• InChIKey: DXGAIOIQACHYRK-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(4-hydroxyphenyl)propanal
• IUPAC Traditional name: tyrosyl
• Synonyms: Tyrosinal

Database IDs

• PubChem SID: 46505540; 160967046
• PubChem CID: 445993

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.510659
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.516142
• LogD (pH = 7.4): 0.14554186
• Log P: 0.47789937
• Molar Refractivity: 46.1718 cm^3
• Polarizability: 18.051952 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.08
• LOG S: -1.78
• Solubility (Water): 2.77e+00 g/l

DETAILS

DrugBank - DB03978

Drug information: experimental