(3R)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-ol hydrochloride

• ChemBase ID: 119004
• Molecular Formular: C11H13ClN2O
• Molecular Mass: 224.68672
• Monoisotopic Mass: 224.07164073
• SMILES: N1=C2N(Cc3c1cccc3)CC[C@H]2O.Cl
• Canonical SMILES: O[C@@H]1CCN2C1=Nc1ccccc1C2.Cl
• InChI: InChI=1S/C11H12N2O.ClH/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13;/h1-4,10,14H,5-7H2;1H/t10-;/m1./s1
• InChIKey: CSDQSAHJCAKJPT-HNCPQSOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-ol hydrochloride
• IUPAC Traditional name: vasicine hydrochloride
• Synonyms: (R)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-ol hydrochloride

Database IDs

• PubChem SID: 162107250
• PubChem CID: 51051763

CALCULATED PROPERTIES

• Acid pKa: 13.752519
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0737587
• LogD (pH = 7.4): -0.1745391
• Log P: 0.6625927
• Molar Refractivity: 56.3014 cm^3
• Polarizability: 20.532646 Å^3
• Polar Surface Area: 35.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl