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CAS 649736-27-6 6-Benzyloxy-4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine molecular structure lightbox
CAS RN: 649736-27-6

6-Benzyloxy-4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250202 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS649736-27-6
  • Purity/Analytical Methods: >99.0%
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649736-27-6 / 4-chloro-5-methyl-6-phenylmethoxypyrrolo[2,1-f][1,2,4]triazine

Standard CAS: 649736-27-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
649736-27-6
Multi CAS
No
Molecular Formula
C14H12CLN3O
Molecular Weight
273.720000
Exact Mass
273.066890
InChI
InChI=1S/C14H12ClN3O/c1-10-12(19-8-11-5-3-2-4-6-11)7-18-13(10)14(15)16-9-17-18/h2-7,9H,8H2,1H3
InChIKey
JNAABNDXDSYVGA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
15
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
73.51
TPSA
39.42

LogP / Solubility

WLOGP
3.27
MLOGP
2.89
XLogP3
3.2
Consensus LogP
3.12
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.51
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.07

Drug-likeness / Medicinal Chemistry

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

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