methyl 2-(3-amino-2,3-dihydro-1-benzofuran-2-yl)acetate

• ChemBase ID: 237677
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C1(Oc2c(C1N)cccc2)CC(=O)OC
• Canonical SMILES: COC(=O)CC1Oc2c(C1N)cccc2
• InChI: InChI=1S/C11H13NO3/c1-14-10(13)6-9-11(12)7-4-2-3-5-8(7)15-9/h2-5,9,11H,6,12H2,1H3
• InChIKey: JUUWPGXFNPVDEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-amino-2,3-dihydro-1-benzofuran-2-yl)acetate
• IUPAC Traditional name: methyl 2-(3-amino-2,3-dihydro-1-benzofuran-2-yl)acetate
• Synonyms: methyl 2-(3-amino-2,3-dihydro-1-benzofuran-2-yl)acetate

Database IDs

• MDL Number: MFCD22391940
• PubChem SID: 164293587
• PubChem CID: 71755981

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0746908
• LogD (pH = 7.4): -0.60378826
• Log P: 0.7502423
• Molar Refractivity: 53.9191 cm^3
• Polarizability: 21.77809 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.802

Product Information

• Purity: 95%