2-[(quinazolin-4-yl)amino]acetic acid

• ChemBase ID: 236561
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: c1(c2c(ncn1)cccc2)NCC(=O)O
• Canonical SMILES: OC(=O)CNc1ncnc2c1cccc2
• InChI: InChI=1S/C10H9N3O2/c14-9(15)5-11-10-7-3-1-2-4-8(7)12-6-13-10/h1-4,6H,5H2,(H,14,15)(H,11,12,13)
• InChIKey: GQLYDNMTAYXPLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(quinazolin-4-yl)amino]acetic acid
• IUPAC Traditional name: (quinazolin-4-ylamino)acetic acid
• Synonyms: (quinazolin-4-ylamino)acetic acid

Database IDs

• CAS Number: 55040-11-4
• MDL Number: MFCD02046507
• PubChem SID: 164292471
• PubChem CID: 718838

CALCULATED PROPERTIES

• Acid pKa: 3.6101792
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.80829376
• LogD (pH = 7.4): -2.2829964
• Log P: -0.3029777
• Molar Refractivity: 55.3924 cm^3
• Polarizability: 21.37766 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 1.348

Product Information

• Purity: 95%