N-(2-aminoethyl)quinazolin-4-amine

• ChemBase ID: 266860
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: c12c(ncnc1cccc2)NCCN
• Canonical SMILES: NCCNc1ncnc2c1cccc2
• InChI: InChI=1S/C10H12N4/c11-5-6-12-10-8-3-1-2-4-9(8)13-7-14-10/h1-4,7H,5-6,11H2,(H,12,13,14)
• InChIKey: HHIMHGQBYIQLKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)quinazolin-4-amine
• IUPAC Traditional name: N-(2-aminoethyl)quinazolin-4-amine
• Synonyms: N-(2-aminoethyl)quinazolin-4-amine

Database IDs

• MDL Number: MFCD12798217
• PubChem SID: 164322770
• PubChem CID: 345659

CALCULATED PROPERTIES

• Acid pKa: 19.635036
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3841252
• LogD (pH = 7.4): -1.4618244
• Log P: 0.6953144
• Molar Refractivity: 57.2576 cm^3
• Polarizability: 22.426823 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.193

Product Information

• Purity: 95%