1-(3,4-dihydro-1H-2-benzopyran-1-carbonyl)pyrrolidine

• ChemBase ID: 243595
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: C(=O)(C1c2c(CCO1)cccc2)N1CCCC1
• Canonical SMILES: O=C(C1OCCc2c1cccc2)N1CCCC1
• InChI: InChI=1S/C14H17NO2/c16-14(15-8-3-4-9-15)13-12-6-2-1-5-11(12)7-10-17-13/h1-2,5-6,13H,3-4,7-10H2
• InChIKey: KECQQKZGBMJNNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-1H-2-benzopyran-1-carbonyl)pyrrolidine
• IUPAC Traditional name: 1-(3,4-dihydro-1H-2-benzopyran-1-carbonyl)pyrrolidine
• Synonyms: 1-(3,4-dihydro-1H-2-benzopyran-1-carbonyl)pyrrolidine

Database IDs

• MDL Number: MFCD21415906
• PubChem SID: 164299505
• PubChem CID: 44718209

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6250577
• LogD (pH = 7.4): 1.6250577
• Log P: 1.6250577
• Molar Refractivity: 65.9212 cm^3
• Polarizability: 25.416203 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.902

Product Information

• Purity: 95%