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CAS 99860-36-3 6-(CHLOROMETHYL)-N-(4-METHYLPHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE molecular structure lightbox
CAS RN: 99860-36-3

6-(CHLOROMETHYL)-N-(4-METHYLPHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260305 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS99860-36-3
  • Purity/Analytical Methods: >99.0%
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99860-36-3 / 6-(chloromethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine

Standard CAS: 99860-36-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
99860-36-3
Multi CAS
No
Molecular Formula
C11H12CLN5
Molecular Weight
249.700000
Exact Mass
249.078123
InChI
InChI=1S/C11H12ClN5/c1-7-2-4-8(5-3-7)14-11-16-9(6-12)15-10(13)17-11/h2-5H,6H2,1H3,(H3,13,14,15,16,17)
InChIKey
NDCXQFXHUZSBIB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
68.26
TPSA
76.72

LogP / Solubility

WLOGP
2.24
MLOGP
1.98
XLogP3
2.3
Consensus LogP
2.17
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
Class (SILICOS-IT)
Poorly 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)
-2.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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