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: 100g
- Available purity: ≥95%
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 100g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
102-77-2 / 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine
2-(Morpholinothio)benzothiazole | Morpholinylmercaptobenzothiazole | Santocure MOR
Basic Information
CAS
102-77-2
Multi CAS
Yes
Molecular Formula
C11H12N2OS2
Molecular Weight
252.400000
Exact Mass
252.039105
SMILES
C1COCCN1SC2=NC3=CC=CC=C3S2
InChI
InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2
InChIKey
MHKLKWCYGIBEQF-UHFFFAOYSA-N
Synonyms
2-(Morpholinothio)benzothiazole
Morpholinylmercaptobenzothiazole
Santocure MOR
Sulfenax MOR
Vulcafor BSM
Physical Properties
Melting Point
80 °C
Density
1.34 @ 25 °C
Physical Description
Pellets or Large Crystals; Other Solid; Dry Powder
Tan to brown solid with a sweet odor; [HSDB] Pale granules or flakes
Appearance
BUFF TO BROWN FLAKES
TAN-COLORED POWDER
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
67.87
TPSA
25.36
LogP / Solubility
WLOGP
2.64
MLOGP
2.33
XLogP3
2.7
Consensus LogP
2.56
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H315: Causes skin irritation [Warning Skin corrosion/irritation]
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, and P501
P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501
