O-Desmethyl-Pimobendan

CAT: 0572-TRC-D219410-500MGSize: 500 mgDry Ice: NoHazardous: No

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CAT#:0572-TRC-D219410-500MGSize:500 mg

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CAS Number

108381-22-2

Hazard Statement

Harmful if swallowed

Purity

>95% (HPLC)

Smiles

O=C1NN=C(C=2C=CC=3N=C(NC3C2)C=4C=CC(O)=CC4)C(C)C1

Molecular Formula

C18H16N4O2

Molecular Weight

320.35

Chemical Information

4-methyl-3-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)-1,3-dihydrobenzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one

CAS Number	108381-22-2
PubChem CID	122345
IUPAC Name	3-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
Molecular Formula	C18H16N4O2
Molecular Weight	320.3
XLogP	2.4
Topological Polar Surface Area	90.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	24
Formal Charge	0
Complexity	515

SMILES

CC1CC(=O)NN=C1C2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)O

InChI

InChI=1S/C18H16N4O2/c1-10-8-16(24)21-22-17(10)12-4-7-14-15(9-12)20-18(19-14)11-2-5-13(23)6-3-11/h2-7,9-10,23H,8H2,1H3,(H,19,20)(H,21,24)

InChIKey

QOAXSEARPHDXFC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 108381-22-2

CID: 122345

Formula: C18H16N4O2

MW: 320.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	320.3
XLogP3	2.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	320.12732577
Monoisotopic Mass	320.12732577
Topological Polar Surface Area	90.4 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	515
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