2-methyl-2,3-dihydro-1-benzofuran-5-amine hydrobromide

• ChemBase ID: 144102
• Molecular Formular: C9H12BrNO
• Molecular Mass: 230.10168
• Monoisotopic Mass: 229.01022601
• SMILES: CC1Cc2cc(ccc2O1)N.Br
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)N.Br
• InChI: InChI=1S/C9H11NO.BrH/c1-6-4-7-5-8(10)2-3-9(7)11-6;/h2-3,5-6H,4,10H2,1H3;1H
• InChIKey: SKPVWUMFMBANGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2,3-dihydro-1-benzofuran-5-amine hydrobromide
• IUPAC Traditional name: 2-methyl-2,3-dihydro-1-benzofuran-5-amine hydrobromide
• Synonyms: (2-Methyl-2,3-dihydro-1-benzofuran-5-yl)amine hydrobromide

Database IDs

• MDL Number: MFCD11841308
• PubChem SID: 162238319
• PubChem CID: 45595344

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2754242
• LogD (pH = 7.4): 1.4405364
• Log P: 1.4431121
• Molar Refractivity: 44.95 cm^3
• Polarizability: 16.859922 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H12BrNO

DETAILS

Sigma Aldrich - CBR00712

Other Notes
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Legal Information
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