TP-021

CAT: 0127-OR1102085-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1102085-01Size:1 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

2130878-25-8

Purity

98%

Smiles

O=C (CC1) NC (C=C2) =C1C=C2NC3=CC (OC4CCOCC4) =C ([N+] ([O-]) =O) C=C3Cl

Chemical Information

BCL6-IN-8c

CAS Number	2130878-25-8
PubChem CID	131801156
IUPAC Name	6-[2-chloro-4-nitro-5-(oxan-4-yloxy)anilino]-3,4-dihydro-1H-quinolin-2-one
Molecular Formula	C20H20ClN3O5
Molecular Weight	417.8
XLogP	3.4
Topological Polar Surface Area	105
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	29
Formal Charge	0
Complexity	597

SMILES

C1COCCC1OC2=C(C=C(C(=C2)NC3=CC4=C(C=C3)NC(=O)CC4)Cl)[N+](=O)[O-]

InChI

InChI=1S/C20H20ClN3O5/c21-15-10-18(24(26)27)19(29-14-5-7-28-8-6-14)11-17(15)22-13-2-3-16-12(9-13)1-4-20(25)23-16/h2-3,9-11,14,22H,1,4-8H2,(H,23,25)

InChIKey

RRELDGDKULRRDM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2130878-25-8

CID: 131801156

Formula: C20H20ClN3O5

MW: 417.8

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	417.8
XLogP3	3.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	417.1091484
Monoisotopic Mass	417.1091484
Topological Polar Surface Area	105 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	597
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes