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 | Shanghai | Inquiry |
21436-98-6 / 2,6-dimethylaniline;hydrochloride
Basic Information
CAS
21436-98-6
Multi CAS
No
Molecular Formula
C8H12ClN
Molecular Weight
157.640000
Exact Mass
157.065827
SMILES
CC1=C(C(=CC=C1)C)N.Cl
InChI
InChI=1S/C8H11N.ClH/c1-6-4-3-5-7(2)8(6)9;/h3-5H,9H2,1-2H3;1H
InChIKey
QNWMFJDRMZWZNN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
H-bond acceptors
1
H-bond donors
1
Molar refractivity
47.58
TPSA
26.02
LogP / Solubility
WLOGP
2.31
MLOGP
2.03
XLogP3
2.31
Consensus LogP
2.22
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
Class (SILICOS-IT)
Moderately 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)
-2.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
-
-
(2R,3R,5S,6S)-5,6-Bis(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-1,4-dioxane
- CAS RN: 832117-79-0
- Product Code: ICTB3693
- Purity/Analytical method: >97.0%(GC)
-
1,3,4,6-Tetra-O-acetyl-2-azido-2-deoxy-β-D-glucopyranose
- CAS RN: 80321-89-7
- Product Code: SSC-189230
-
