[email protected]
CAS 149549-12-2 1-CHLORO-4-(4-METHYLTHIOPHEN-2-YL)PHTHALAZINE molecular structure lightbox
CAS RN: 149549-12-2

1-CHLORO-4-(4-METHYLTHIOPHEN-2-YL)PHTHALAZINE

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260107 1g Out of stock Inquiry
  • Product code: starshine_CAS149549-12-2
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

149549-12-2 / 1-chloro-4-(4-methylthiophen-2-yl)phthalazine

Standard CAS: 149549-12-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
149549-12-2
Multi CAS
No
Molecular Formula
C13H9ClN2S
Molecular Weight
260.740000
Exact Mass
260.017497
SMILES
CC1=CSC(=C1)C2=NN=C(C3=CC=CC=C32)Cl
InChI
InChI=1S/C13H9ClN2S/c1-8-6-11(17-7-8)12-9-4-2-3-5-10(9)13(14)16-15-12/h2-7H,1H3
InChIKey
XUWXOQTUXOHGMN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
15
Fraction Csp3
0.08
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
72.6
TPSA
25.78

LogP / Solubility

WLOGP
4.32
MLOGP
3.81
XLogP3
3.8
Consensus LogP
3.98
Log S (ESOL)
-4.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Customers Also Viewed

Get In Touch

Contact Us