![CAS 1403899-44-4 6-chloro-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1403899-44-4(2).gif)
CAS RN: 1403899-44-4
6-chloro-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine
- Product code: SSC-051011
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 |
1403899-44-4 / 6-chloro-3,3-dimethyl-1,2-dihydropyrrolo[3,2-c]pyridine
Basic Information
CAS
1403899-44-4
Multi CAS
No
Molecular Formula
C9H11ClN2
Molecular Weight
182.650000
Exact Mass
182.061076
SMILES
CC1(CNC2=CC(=NC=C21)Cl)C
InChI
InChI=1S/C9H11ClN2/c1-9(2)5-12-7-3-8(10)11-4-6(7)9/h3-4,12H,5H2,1-2H3
InChIKey
DBHOANPBPZQWPY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.44
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.76
TPSA
24.92
LogP / Solubility
WLOGP
2.44
MLOGP
2.14
XLogP3
2.7
Consensus LogP
2.43
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
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)
-2.1
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
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