1-(pyrrolidin-2-ylmethyl)-1H-1,3-benzodiazole

• ChemBase ID: 243509
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: n1(cnc2c1cccc2)CC1NCCC1
• Canonical SMILES: C1CNC(C1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C12H15N3/c1-2-6-12-11(5-1)14-9-15(12)8-10-4-3-7-13-10/h1-2,5-6,9-10,13H,3-4,7-8H2
• InChIKey: YYMMLBJLAJXWNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidin-2-ylmethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-(pyrrolidin-2-ylmethyl)-1,3-benzodiazole
• Synonyms: 1-(pyrrolidin-2-ylmethyl)-1H-1,3-benzodiazole

Database IDs

• MDL Number: MFCD16075768
• PubChem SID: 164299419
• PubChem CID: 23146282

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8638313
• LogD (pH = 7.4): -1.5096009
• Log P: 1.5843412
• Molar Refractivity: 59.8008 cm^3
• Polarizability: 24.621563 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.682

Product Information

• Purity: 95%