Adaptaquin

CAT: 0127-BUP13486-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP13486-01Size:5 mg

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

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CAS Number

385786-48-1

Purity

=98%

Smiles

Oc1cccnc1NC(c1ccc(Cl)cc1)c1ccc2cccnc2c1O

Chemical Information

Adaptaquin

a low‐molecular weight 8‐hydroxyquinoline inhibitor of hypoxia‐inducible factor prolyl‐4‐hydroxylases (HIF-PHDs)

CAS Number	385786-48-1
PubChem CID	3740671
IUPAC Name	7-[(4-chlorophenyl)-[(3-hydroxy-2-pyridinyl)amino]methyl]quinolin-8-ol
Molecular Formula	C21H16ClN3O2
Molecular Weight	377.8
XLogP	4.5
Topological Polar Surface Area	78.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	27
Formal Charge	0
Complexity	474

SMILES

C1=CC2=C(C(=C(C=C2)C(C3=CC=C(C=C3)Cl)NC4=C(C=CC=N4)O)O)N=C1

InChI

InChI=1S/C21H16ClN3O2/c22-15-8-5-14(6-9-15)18(25-21-17(26)4-2-12-24-21)16-10-7-13-3-1-11-23-19(13)20(16)27/h1-12,18,26-27H,(H,24,25)

InChIKey

KKYHNYRUBSYTCZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 385786-48-1

CID: 3740671

Formula: C21H16ClN3O2

MW: 377.8

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	377.8
XLogP3	4.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	377.0931045
Monoisotopic Mass	377.0931045
Topological Polar Surface Area	78.3 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	474
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes