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 | Shanghai | Inquiry |
13801-00-8 / 2,3-dimethyl-6-nitro-1H-indole
Basic Information
CAS
13801-00-8
Multi CAS
No
Molecular Formula
C10H10N2O2
Molecular Weight
190.200000
Exact Mass
190.074228
SMILES
CC1=C(NC2=C1C=CC(=C2)[N+](=O)[O-])C
InChI
InChI=1S/C10H10N2O2/c1-6-7(2)11-10-5-8(12(13)14)3-4-9(6)10/h3-5,11H,1-2H3
InChIKey
QQZPUGDUSPXQEI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
54.43
TPSA
58.93
LogP / Solubility
WLOGP
2.69
MLOGP
2.37
XLogP3
2.6
Consensus LogP
2.55
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.25
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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ANHYDROTETRACYCLINE HYDROCHLORIDE
- CAS RN: 13803-65-1
- Product Code: starshine_CAS13803-65-1
- Purity/Analytical method: >99.0%
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