2-(pyrimidin-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 123232
• Molecular Formular: C14H13N3O2
• Molecular Mass: 255.27192
• Monoisotopic Mass: 255.10077667
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)O)c1ncccn1
• Canonical SMILES: OC(=O)C1Cc2ccccc2CN1c1ncccn1
• InChI: InChI=1S/C14H13N3O2/c18-13(19)12-8-10-4-1-2-5-11(10)9-17(12)14-15-6-3-7-16-14/h1-7,12H,8-9H2,(H,18,19)
• InChIKey: VWHJALNVECKSRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrimidin-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-(pyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: 2-(pyrimidin-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Database IDs

• PubChem SID: 162217585
• PubChem CID: 16788690

CALCULATED PROPERTIES

• Acid pKa: 3.8310683
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.40944868
• LogD (pH = 7.4): -1.0458184
• Log P: 1.8369933
• Molar Refractivity: 70.849 cm^3
• Polarizability: 26.427286 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds