Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 25g, 100g
- Available purity: ≥97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
76963-41-2 / 1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
Basic Information
CAS
76963-41-2
Multi CAS
Yes
Molecular Formula
C12H21N5O2S2
Molecular Weight
331.500000
Exact Mass
331.113667
InChI
InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3
InChIKey
SGXXNSQHWDMGGP-UHFFFAOYSA-N
Physical Properties
Melting Point
130-132 °C
Appearance
Crystals from ethanol-ethyl acetate
Off-white to buff crystalline solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
5
Fraction Csp3
0.58
Rotatable bonds
10
H-bond acceptors
8
H-bond donors
2
Molar refractivity
87.81
TPSA
83.33
LogP / Solubility
WLOGP
1.32
MLOGP
1.18
XLogP3
1.6
Consensus LogP
1.37
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.11
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.8
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
