2-{[(4-aminoquinazolin-2-yl)methyl]sulfanyl}acetic acid

• ChemBase ID: 244346
• Molecular Formular: C11H11N3O2S
• Molecular Mass: 249.28894
• Monoisotopic Mass: 249.05719761
• SMILES: n1c(c2c(nc1CSCC(=O)O)cccc2)N
• Canonical SMILES: OC(=O)CSCc1nc(N)c2c(n1)cccc2
• InChI: InChI=1S/C11H11N3O2S/c12-11-7-3-1-2-4-8(7)13-9(14-11)5-17-6-10(15)16/h1-4H,5-6H2,(H,15,16)(H2,12,13,14)
• InChIKey: OPSWYGKIHTYDSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-aminoquinazolin-2-yl)methyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[(4-aminoquinazolin-2-yl)methyl]sulfanyl}acetic acid
• Synonyms: 2-{[(4-aminoquinazolin-2-yl)methyl]sulfanyl}acetic acid

Database IDs

• MDL Number: MFCD11647904
• PubChem SID: 164300256
• PubChem CID: 43169813

CALCULATED PROPERTIES

• Acid pKa: 3.6198177
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.18728225
• LogD (pH = 7.4): -1.7639381
• Log P: 0.70192224
• Molar Refractivity: 67.1512 cm^3
• Polarizability: 26.285336 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.991

Product Information

• Purity: 95%