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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
71793-51-6 / 2-isothiocyanato-1-methoxy-4-nitrobenzene
Basic Information
CAS
71793-51-6
Multi CAS
No
Molecular Formula
C8H6N2O3S
Molecular Weight
210.210000
Exact Mass
210.009913
InChI
InChI=1S/C8H6N2O3S/c1-13-8-3-2-6(10(11)12)4-7(8)9-5-14/h2-4H,1H3
InChIKey
QVOHAYVRNBCJDV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
54.33
TPSA
64.73
LogP / Solubility
WLOGP
2.34
MLOGP
2.06
XLogP3
3.6
Consensus LogP
2.67
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.33
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)
-2.34
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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Z-L-THREONINOL
- CAS RN: 71811-27-3
- Product Code: starshine_CAS71811-27-3
- Purity/Analytical method: >99.0%
