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1172813-04-5 | 3-Benzofurancarboxylic acid, 4-amino-4,5,6,7-tetrahydro-, methyl ester, hydrochloride (1:1)
CAS No: 1172813-04-5 Catalog No: AG000E0J MDL No:MFCD10699252
Product Description
Catalog Number:
AG000E0J
Chemical Name:
3-Benzofurancarboxylic acid, 4-amino-4,5,6,7-tetrahydro-, methyl ester, hydrochloride (1:1)
CAS Number:
1172813-04-5
Molecular Formula:
C10H14ClNO3
Molecular Weight:
231.6761
MDL Number:
MFCD10699252
IUPAC Name:
methyl 4-amino-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate;hydrochloride
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
InChI Key:
DJLBWAXXKYRRPV-UHFFFAOYSA-N
SMILES:
COC(=O)c1coc2c1C(N)CCC2.Cl
Properties
Complexity:
231
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
231.066g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
231.676g/mol
Monoisotopic Mass:
231.066g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
65.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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