2-[(quinazolin-4-yl)amino]butanoic acid hydrochloride

• ChemBase ID: 12792
• Molecular Formular: C12H14ClN3O2
• Molecular Mass: 267.71146
• Monoisotopic Mass: 267.07745438
• SMILES: c1ccc2c(c1)c(ncn2)NC(CC)C(=O)O.Cl
• Canonical SMILES: CCC(C(=O)O)Nc1ncnc2c1cccc2.Cl
• InChI: InChI=1S/C12H13N3O2.ClH/c1-2-9(12(16)17)15-11-8-5-3-4-6-10(8)13-7-14-11;/h3-7,9H,2H2,1H3,(H,16,17)(H,13,14,15);1H
• InChIKey: IFZOUTFEZZDSRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(quinazolin-4-yl)amino]butanoic acid hydrochloride
• IUPAC Traditional name: 2-(quinazolin-4-ylamino)butanoic acid hydrochloride
• Synonyms: 2-(Quinazolin-4-ylamino)-butyric acid hydrochloride

Database IDs

• MDL Number: MFCD01909995
• PubChem SID: 160976099
• PubChem CID: 2790626

CALCULATED PROPERTIES

• Acid pKa: 3.7472458
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.41064933
• LogD (pH = 7.4): -1.1279768
• Log P: 0.89062333
• Molar Refractivity: 64.4103 cm^3
• Polarizability: 25.057987 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds