1-(quinazolin-4-yl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 16699
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: c1(c2c(ncn1)cccc2)N1C(CCC1)C(=O)O
• Canonical SMILES: OC(=O)C1CCCN1c1ncnc2c1cccc2
• InChI: InChI=1S/C13H13N3O2/c17-13(18)11-6-3-7-16(11)12-9-4-1-2-5-10(9)14-8-15-12/h1-2,4-5,8,11H,3,6-7H2,(H,17,18)
• InChIKey: GFUFVXIKRWWWKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(quinazolin-4-yl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(quinazolin-4-yl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-Quinazolin-4-yl-pyrrolidine-2-carboxylic acid; 1-quinazolin-4-ylpyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD04064789
• PubChem SID: 160980006
• PubChem CID: 2792419

CALCULATED PROPERTIES

• Acid pKa: 3.6855385
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5338611
• LogD (pH = 7.4): -0.99871296
• Log P: 1.113282
• Molar Refractivity: 66.9135 cm^3
• Polarizability: 26.171207 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.905

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%