2,3-dihydro-1-benzofuran-5-ylmethanamine hydrochloride

• ChemBase ID: 80480
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: O1c2ccc(cc2CC1)CN.Cl
• Canonical SMILES: NCc1ccc2c(c1)CCO2.Cl
• InChI: InChI=1S/C9H11NO.ClH/c10-6-7-1-2-9-8(5-7)3-4-11-9;/h1-2,5H,3-4,6,10H2;1H
• InChIKey: BYHOTUFEUBWUME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1-benzofuran-5-ylmethanamine hydrochloride
• IUPAC Traditional name: 2,3-dihydro-1-benzofuran-5-ylmethanamine hydrochloride
• Synonyms: 2,3-dihydrobenzo[b]furan-5-ylmethylamine hydrochloride; 2,3-Dihydrobenzo[b]furan-5-ylmethylamine hydrochloride; 5-(Aminomethyl)-2,3-dihydrobenzo[b]furan hydrochloride 97%; 5-(Aminomethyl)-2,3-dihydrobenzofuran Hydrochloride; 2,3-Dihydro-5-benzofuranmethanamine Hydrochloride

Database IDs

• CAS Number: 55745-74-9; 635309-62-5
• MDL Number: MFCD03659695
• PubChem SID: 162067600
• PubChem CID: 18525697

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0093348
• LogD (pH = 7.4): -1.0920893
• Log P: 0.9812315
• Molar Refractivity: 44.3042 cm^3
• Polarizability: 17.24876 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251-254°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - D448450

2,3-Dihydro-5-benzofuranmethanamine is used in the preparation of azatricyclic metalloprotease inhibitors compounds.

REFERENCES

• Anon, et al.: Med. Chem., 26B, 602 (1987)