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CAS 1014-69-3 DESMETRYN molecular structure lightbox
CAS RN: 1014-69-3

DESMETRYN

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  • Product code: starshine_CAS1014-69-3
  • Purity/Analytical Methods: >99.0%
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1014-69-3 / 4-N-methyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine

Desmetryn | Semeron | Norametryne

Standard CAS: 1014-69-3 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1014-69-3
Multi CAS
No
Molecular Formula
C8H15N5S
Molecular Weight
213.310000
Exact Mass
213.104817
SMILES
CC(C)NC1=NC(=NC(=N1)NC)SC
InChI
InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13)
InChIKey
HCRWJJJUKUVORR-UHFFFAOYSA-N
Synonyms
Desmetryn Semeron Norametryne Topusyn Samuron

Physical Properties

Melting Point
85 °C
Boiling Point
339 °C at 98.4 kPa
Density
1.172 at 20 °C
Physical Description
White to beige solid; [HSDB] Colorless crystalline solid
Appearance
Crystalline White powder White to beige powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
59.91
TPSA
62.73

LogP / Solubility

WLOGP
1.46
MLOGP
1.28
XLogP3
2.7
Consensus LogP
1.81
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.99

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302: Harmful if swallowed [Warning Acute toxicity, oral] H312: Harmful in contact with skin [Warning Acute toxicity, dermal] H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P273, P280, P301+P317, P302+P352, P317, P321, P330, P362+P364, P391, and P501
DOT ID (UN/NA Number)
2763

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