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198959-48-7 | 1H-Azepine-3-carboxylic acid, hexahydro-, methyl ester, hydrochloride (1:1)
CAS No: 198959-48-7 Catalog No: AG002BU8 MDL No:MFCD19689429
Product Description
Catalog Number:
AG002BU8
Chemical Name:
1H-Azepine-3-carboxylic acid, hexahydro-, methyl ester, hydrochloride (1:1)
CAS Number:
198959-48-7
Molecular Formula:
C8H16ClNO2
Molecular Weight:
193.6711
MDL Number:
MFCD19689429
IUPAC Name:
methyl azepane-3-carboxylate;hydrochloride
InChI:
InChI=1S/C8H15NO2.ClH/c1-11-8(10)7-4-2-3-5-9-6-7;/h7,9H,2-6H2,1H3;1H
InChI Key:
ICRDHAUIOXALHS-UHFFFAOYSA-N
SMILES:
COC(=O)C1CCCCNC1.Cl
Properties
Complexity:
136
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
193.087g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
193.671g/mol
Monoisotopic Mass:
193.087g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
38.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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