2-amino-5,6,7,8-tetrahydroquinazoline-4-carboxylic acid

• ChemBase ID: 51114
• Molecular Formular: C9H11N3O2
• Molecular Mass: 193.20254
• Monoisotopic Mass: 193.08512661
• SMILES: c1(nc(nc2c1CCCC2)N)C(=O)O
• Canonical SMILES: Nc1nc2CCCCc2c(n1)C(=O)O
• InChI: InChI=1S/C9H11N3O2/c10-9-11-6-4-2-1-3-5(6)7(12-9)8(13)14/h1-4H2,(H,13,14)(H2,10,11,12)
• InChIKey: VRWCLZQPQNNJAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5,6,7,8-tetrahydroquinazoline-4-carboxylic acid
• IUPAC Traditional name: 2-amino-5,6,7,8-tetrahydroquinazoline-4-carboxylic acid
• Synonyms: 2-Amino-5,6,7,8-tetrahydro-4-quinazolinecarboxylic acid

Database IDs

• CAS Number: 51640-97-2
• MDL Number: MFCD16140255
• PubChem SID: 162055877
• PubChem CID: 187837

CALCULATED PROPERTIES

• Acid pKa: 1.5740902
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.011300791
• LogD (pH = 7.4): -1.7041832
• Log P: 1.2691989
• Molar Refractivity: 51.3113 cm^3
• Polarizability: 18.57238 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false