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Vatalanib dihydrochloride

CAT: 0926-FV28674Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-FV28674Size:100 mg
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CAS Number
212141-51-0
Synonyms
N- (4-Chlorophenyl) -4- (4-pyridinylmethyl) -1-phthalazinamine dihydrochloride; CGP-79787
MDL Number
MFCD08458964
Smiles
C1=CC=C2C (=C1) C (=NN=C2NC3=CC=C (C=C3) Cl) CC4=CC=NC=C4.Cl.Cl
Molecular Formula
C20H17Cl3N4
Molecular Weight
419.73 g/mol
Controlled
No

Chemical Information

Vatalanib dihydrochloride

Vatalanib dihydrochloride is a member of phthalazines.

CAS Number212141-51-0
PubChem CID22386467
IUPAC NameN-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;dihydrochloride
Molecular FormulaC20H17Cl3N4
Molecular Weight419.7
Topological Polar Surface Area50.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity407
SMILES
C1=CC=C2C(=C1)C(=NN=C2NC3=CC=C(C=C3)Cl)CC4=CC=NC=C4.Cl.Cl
InChI
InChI=1S/C20H15ClN4.2ClH/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14;;/h1-12H,13H2,(H,23,25);2*1H
InChIKey
AZUQEHCMDUSRLH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Vatalanib dihydrochloride
CAS: 212141-51-0
CID: 22386467
Formula: C20H17Cl3N4
MW: 419.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight419.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass418.051880
Monoisotopic Mass418.051880
Topological Polar Surface Area50.7 Ų
Heavy Atom Count27
Formal Charge0
Complexity407
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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