CAS RN: 212141-51-0
Vatalanib Dihydrochloride
Product Availability
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2 package records2 with current stock2 grade groups
- Product code: starshine_CAS212141-51-0
- Purity/Analytical Methods: >99.0%
212141-51-0 / N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;dihydrochloride
Basic Information
CAS
212141-51-0
Multi CAS
No
Molecular Formula
C20H17Cl3N4
Molecular Weight
419.700000
Exact Mass
418.051880
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
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
22
Fraction Csp3
0.05
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
115.81
TPSA
50.7
LogP / Solubility
WLOGP
5.86
MLOGP
5.18
XLogP3
5.86
Consensus LogP
5.63
Log S (ESOL)
-6.47
Class (ESOL)
Insoluble
Log S (Ali)
-7.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.73
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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![CAS 212143-23-2 DICHLORO[(R)-(+)-2,2′-BIS(DIPHENYLPHOSPHINO)-1,1′-BINAPHTHYL][(1R,2R)-(+)-1,2-DIPHENYLETHYLENEDIAMINE]RUTHENIUM (II) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/212143-23-2.gif)
![CAS 212143-24-3 DICHLORO[(S)-2,2′-BIS(DIPHENYLPHOSPHINO)-1,1′-BINAPHTHYL][(S)-1,1-BIS(P-METHOXYPHENYL)-2-ISOPROPYLETHANE-1,2-DIAMINE]RUTHENIUM(II) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/212143-24-3.gif)
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