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1824176-31-9 | 1,2,3,4,4a,5,8,8a-octahydroisoquinolin-3-one
CAS No: 1824176-31-9 Catalog No: AG01BVBF MDL No:MFCD24647727
Product Description
Catalog Number:
AG01BVBF
Chemical Name:
1,2,3,4,4a,5,8,8a-octahydroisoquinolin-3-one
CAS Number:
1824176-31-9
Molecular Formula:
C9H13NO
Molecular Weight:
151.2056
MDL Number:
MFCD24647727
IUPAC Name:
2,4,4a,5,8,8a-hexahydro-1H-isoquinolin-3-one
InChI:
InChI=1S/C9H13NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-2,7-8H,3-6H2,(H,10,11)
InChI Key:
VKJDPKSHGXEIBH-UHFFFAOYSA-N
SMILES:
O=C1NCC2C(C1)CC=CC2
Properties
Complexity:
198
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
151.1g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
151.209g/mol
Monoisotopic Mass:
151.1g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
29.1A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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