3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]

• ChemBase ID: 116500
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: O1c2c(CCC31CCNCC3)cccc2
• Canonical SMILES: N1CCC2(CC1)CCc1c(O2)cccc1
• InChI: InChI=1S/C13H17NO/c1-2-4-12-11(3-1)5-6-13(15-12)7-9-14-10-8-13/h1-4,14H,5-10H2
• InChIKey: IDKWKFTXXFZPQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]
• IUPAC Traditional name: 3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]
• Synonyms: 3,4-dihydrospiro[chromene-2,4'-piperidine] hydrochloride

Database IDs

• MDL Number: MFCD16661064
• PubChem SID: 162101568
• PubChem CID: 15187049

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3387951
• LogD (pH = 7.4): -0.4838751
• Log P: 1.8675586
• Molar Refractivity: 60.4778 cm^3
• Polarizability: 23.8997 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.538

Product Information

• Purity: 95+%
• Salt Data: HCl