2-(1-aminoethyl)pyrimidine-5-carbaldehyde hydrochloride

• ChemBase ID: 815501
• Molecular Formular: C7H10ClN3O
• Molecular Mass: 187.6268
• Monoisotopic Mass: 187.05123964
• SMILES: Cl.c1(cnc(nc1)C(C)N)C=O
• Canonical SMILES: O=Cc1cnc(nc1)C(N)C.Cl
• InChI: InChI=1S/C7H9N3O.ClH/c1-5(8)7-9-2-6(4-11)3-10-7;/h2-5H,8H2,1H3;1H
• InChIKey: KESMELJBGGNEJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-aminoethyl)pyrimidine-5-carbaldehyde hydrochloride
• IUPAC Traditional name: 2-(1-aminoethyl)pyrimidine-5-carbaldehyde hydrochloride
• Synonyms: 2-(1-aminoethyl)pyrimidine-5-carbaldehyde hydrochloride

Database IDs

• CAS Number: 1196151-38-8

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3039243
• LogD (pH = 7.4): -0.612457
• Log P: -0.12250936
• Molar Refractivity: 41.7843 cm^3
• Polarizability: 15.653857 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%