methyl 4-amino-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate hydrochloride

• ChemBase ID: 64637
• Molecular Formular: C10H14ClNO3
• Molecular Mass: 231.67606
• Monoisotopic Mass: 231.06622099
• SMILES: c1(c2c(oc1)CCCC2N)C(=O)OC.Cl
• Canonical SMILES: COC(=O)c1coc2c1C(N)CCC2.Cl
• InChI: InChI=1S/C10H13NO3.ClH/c1-13-10(12)6-5-14-8-4-2-3-7(11)9(6)8;/h5,7H,2-4,11H2,1H3;1H
• InChIKey: DJLBWAXXKYRRPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate hydrochloride
• IUPAC Traditional name: methyl 4-amino-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate hydrochloride
• Synonyms: Methyl 4-amino-4,5,6,7-tetrahydrobenzofuran-3-carboxylate hydrochloride

Database IDs

• CAS Number: 1172813-04-5
• MDL Number: MFCD10699252
• PubChem SID: 162030376
• PubChem CID: 44118280

CALCULATED PROPERTIES

• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8913674
• LogD (pH = 7.4): -0.53405184
• Log P: 0.9956233
• Molar Refractivity: 51.2834 cm^3
• Polarizability: 19.735872 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%