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UNC0006

CAT: 0127-BUP03821-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP03821-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1354030-14-0
Synonyms
UNC-0006, UNC 0006
Purity
=98%
Smiles
O=C1NC2=CC(OCCCCN3CCN(C=4C=CC=C(Cl)C4Cl)CCC3)=CC=C2CC1

Chemical Information

Unc0006
CAS Number1354030-14-0
PubChem CID56597938
IUPAC Name7-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
Molecular FormulaC24H29Cl2N3O2
Molecular Weight462.4
XLogP5
Topological Polar Surface Area44.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity581
SMILES
C1CN(CCN(C1)C2=C(C(=CC=C2)Cl)Cl)CCCCOC3=CC4=C(CCC(=O)N4)C=C3
InChI
InChI=1S/C24H29Cl2N3O2/c25-20-5-3-6-22(24(20)26)29-13-4-12-28(14-15-29)11-1-2-16-31-19-9-7-18-8-10-23(30)27-21(18)17-19/h3,5-7,9,17H,1-2,4,8,10-16H2,(H,27,30)
InChIKey
NGCKUAWDNUFNBB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Unc0006
CAS: 1354030-14-0
CID: 56597938
Formula: C24H29Cl2N3O2
MW: 462.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight462.4
XLogP35
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass461.1636826
Monoisotopic Mass461.1636826
Topological Polar Surface Area44.8 Ų
Heavy Atom Count31
Formal Charge0
Complexity581
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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