3,4-dihydro-1H-2-benzopyran-4-amine

• ChemBase ID: 289356
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: NC1COCc2c1cccc2
• Canonical SMILES: NC1COCc2c1cccc2
• InChI: InChI=1S/C9H11NO/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-4,9H,5-6,10H2
• InChIKey: BDYWBOBBXXDXHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-1H-2-benzopyran-4-amine
• IUPAC Traditional name: 3,4-dihydro-1H-2-benzopyran-4-amine
• Synonyms: Isochroman-4-amine

Database IDs

• CAS Number: 147663-00-1
• MDL Number: MFCD09753937
• PubChem SID: 180674887
• PubChem CID: 17750403

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0272436
• LogD (pH = 7.4): -0.67757106
• Log P: 0.8630331
• Molar Refractivity: 43.7997 cm^3
• Polarizability: 17.3393 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%