3,4-dihydro-2H-1-benzopyran-6-ylmethanamine hydrochloride

• ChemBase ID: 144108
• Molecular Formular: C10H14ClNO
• Molecular Mass: 199.67726
• Monoisotopic Mass: 199.07639175
• SMILES: c1cc2c(cc1CN)CCCO2.Cl
• Canonical SMILES: NCc1ccc2c(c1)CCCO2.Cl
• InChI: InChI=1S/C10H13NO.ClH/c11-7-8-3-4-10-9(6-8)2-1-5-12-10;/h3-4,6H,1-2,5,7,11H2;1H
• InChIKey: PQDSUCKQNLPLQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1-benzopyran-6-ylmethanamine hydrochloride
• IUPAC Traditional name: 3,4-dihydro-2H-1-benzopyran-6-ylmethanamine hydrochloride
• Synonyms: (3,4-Dihydro-2H-chromen-6-ylmethyl)amine hydrochloride

Database IDs

• MDL Number: MFCD18071219
• PubChem SID: 162238325
• PubChem CID: 47000745

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5660746
• LogD (pH = 7.4): -0.6600728
• Log P: 1.4258002
• Molar Refractivity: 48.9052 cm^3
• Polarizability: 19.095343 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C10H14ClNO

DETAILS

Sigma Aldrich - CBR00854

Other Notes
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Legal Information
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