CAS RN: 1135210-68-2
Tracazolate hydrochloride
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock1 grade group
- Product code: starshine_CAS1135210-68-2
- Purity/Analytical Methods: >99.0%
1135210-68-2 / ethyl 4-(butylamino)-1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate;hydrochloride
Tracazolate hydrochloride | DTXSID0045208 | DTXCID8025208
Basic Information
CAS
1135210-68-2
Multi CAS
Yes
Molecular Formula
C16H25ClN4O2
Molecular Weight
340.800000
Exact Mass
340.166604
SMILES
CCCCNC1=C2C=NN(C2=NC(=C1C(=O)OCC)C)CC.Cl
InChI
InChI=1S/C16H24N4O2.ClH/c1-5-8-9-17-14-12-10-18-20(6-2)15(12)19-11(4)13(14)16(21)22-7-3;/h10H,5-9H2,1-4H3,(H,17,19);1H
InChIKey
TUIXDPUEMQXVHO-UHFFFAOYSA-N
Synonyms
Tracazolate hydrochloride
DTXSID0045208
DTXCID8025208
RefChem:385669
NOCAS_45208
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.56
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
1
Molar refractivity
94.54
TPSA
69.04
LogP / Solubility
WLOGP
3.57
MLOGP
3.16
XLogP3
3.57
Consensus LogP
3.43
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.68
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Customers Also Viewed
-
2,3-DICHLORO-5,6,7,8-TETRAHYDROQUINOXALINE
- CAS RN: 1135213-57-8
- Product Code: starshine_CAS1135213-57-8
- Purity/Analytical method: >99.0%
-
3-Methyl-4,5,6,7-tetrahydro-benzofuran-2-carboxylic acid
- CAS RN: 1135214-53-7
- Product Code: SSC-013630
-
Exherin (trifluoroacetate)
- CAS RN: 1135237-88-5
- Product Code: starshine_CAS1135237-88-5
- Purity/Analytical method: >99.0%
-
VU 0357017 hydrochloride
- CAS RN: 1135242-13-5
- Product Code: starshine_CAS1135242-13-5
- Purity/Analytical method: >99.0%
-
-
