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26281-64-1 | 1H-1,3-Diazepine-4-carboxylic acid, 2-amino-4,5,6,7-tetrahydro-, 1-methylethyl ester, monohydrochloride, (-)- (9CI)
CAS No: 26281-64-1 Catalog No: AG002SKC MDL No:
Product Description
Catalog Number:
AG002SKC
Chemical Name:
1H-1,3-Diazepine-4-carboxylic acid, 2-amino-4,5,6,7-tetrahydro-, 1-methylethyl ester, monohydrochloride, (-)- (9CI)
CAS Number:
26281-64-1
Molecular Formula:
C9H18ClN3O2
Molecular Weight:
235.7111
IUPAC Name:
propan-2-yl 2-amino-4,5,6,7-tetrahydro-1H-1,3-diazepine-7-carboxylate;hydrochloride
InChI:
InChI=1S/C9H17N3O2.ClH/c1-6(2)14-8(13)7-4-3-5-11-9(10)12-7;/h6-7H,3-5H2,1-2H3,(H3,10,11,12);1H
InChI Key:
SEXHEWQHYQKLJH-UHFFFAOYSA-N
SMILES:
CC(OC(=O)C1CCCNC(=N1)N)C.Cl
Properties
Complexity:
238
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
235.109g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
235.712g/mol
Monoisotopic Mass:
235.109g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
76.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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