methyl 2-(4-amino-2,3,4,5,6,7-hexahydro-1-benzofuran-2-yl)acetate

• ChemBase ID: 237689
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: C12=C(OC(CC(=O)OC)C1)CCCC2N
• Canonical SMILES: COC(=O)CC1OC2=C(C1)C(N)CCC2
• InChI: InChI=1S/C11H17NO3/c1-14-11(13)6-7-5-8-9(12)3-2-4-10(8)15-7/h7,9H,2-6,12H2,1H3
• InChIKey: OTUDPBPQDWXAHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-amino-2,3,4,5,6,7-hexahydro-1-benzofuran-2-yl)acetate
• IUPAC Traditional name: methyl 2-(4-amino-2,3,4,5,6,7-hexahydro-1-benzofuran-2-yl)acetate
• Synonyms: methyl 2-(4-amino-2,3,4,5,6,7-hexahydro-1-benzofuran-2-yl)acetate

Database IDs

• MDL Number: MFCD22391944
• PubChem SID: 164293599
• PubChem CID: 71755986

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0675616
• LogD (pH = 7.4): -2.3933506
• Log P: -0.055643942
• Molar Refractivity: 56.4668 cm^3
• Polarizability: 22.290949 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.066

Product Information

• Purity: 95%