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CAS 106264-79-3 Dimethyl thio-toluene diamine molecular structure lightbox
CAS RN: 106264-79-3

Dimethyl thio-toluene diamine

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Batchno.20250616 100g Out of stock Inquiry
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  • Product code: starshine_CAS106264-79-3
  • Purity/Analytical Methods: >99.0%
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106264-79-3 / 2-methyl-4,6-bis(methylsulfanyl)benzene-1,3-diamine

DMTDA | SCHEMBL698402 | AKOS015891263

Standard CAS: 106264-79-3 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
106264-79-3
Multi CAS
Yes
Molecular Formula
C9H14N2S2
Molecular Weight
214.400000
Exact Mass
214.059841
SMILES
CC1=C(C(=CC(=C1N)SC)SC)N
InChI
InChI=1S/C9H14N2S2/c1-5-8(10)6(12-2)4-7(13-3)9(5)11/h4H,10-11H2,1-3H3
InChIKey
TXDBDYPHJXUHEO-UHFFFAOYSA-N
Synonyms
DMTDA SCHEMBL698402 AKOS015891263

Physical Properties

Physical Description
Liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
63.57
TPSA
52.04

LogP / Solubility

WLOGP
2.6
MLOGP
2.29
XLogP3
1.9
Consensus LogP
2.26
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly 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)
-2.18

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

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302: Harmful if swallowed [Warning Acute toxicity, oral] H317: May cause an allergic skin reaction [Warning Sensitization, Skin] 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
P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P391, and P501

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