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1266664-66-7 | Benzoxazole, 5-chloro-2-[(5R)-hexahydro-5-methyl-1H-1,4-diazepin-1-yl]-, hydrochloride (1:1)
CAS No: 1266664-66-7 Catalog No: AG000T2S MDL No:
Product Description
Catalog Number:
AG000T2S
Chemical Name:
Benzoxazole, 5-chloro-2-[(5R)-hexahydro-5-methyl-1H-1,4-diazepin-1-yl]-, hydrochloride (1:1)
CAS Number:
1266664-66-7
Molecular Formula:
C13H17Cl2N3O
Molecular Weight:
302.1996
IUPAC Name:
5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;hydrochloride
InChI:
InChI=1S/C13H16ClN3O.ClH/c1-9-4-6-17(7-5-15-9)13-16-11-8-10(14)2-3-12(11)18-13;/h2-3,8-9,15H,4-7H2,1H3;1H/t9-;/m1./s1
InChI Key:
ZCQKTYRISREUFV-SBSPUUFOSA-N
SMILES:
C[C@H]1NCCN(CC1)c1oc2c(n1)cc(cc2)Cl.Cl
EC Number:
690-742-7
Properties
Complexity:
291
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
301.075g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
302.199g/mol
Monoisotopic Mass:
301.075g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
41.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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