CAS RN: 269402-44-0
6-chloro-1-methyl-1,2,3,4-tetrahydroisoquinoline
- Product code: SSC-125383
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 | Shenzhen | Inquiry |
269402-44-0 / 6-chloro-1-methyl-1,2,3,4-tetrahydroisoquinoline
Basic Information
CAS
269402-44-0
Multi CAS
No
Molecular Formula
C10H12ClN
Molecular Weight
181.660000
Exact Mass
181.065827
SMILES
CC1C2=C(CCN1)C=C(C=C2)Cl
InChI
InChI=1S/C10H12ClN/c1-7-10-3-2-9(11)6-8(10)4-5-12-7/h2-3,6-7,12H,4-5H2,1H3
InChIKey
MPXZXQCXHQSKAT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
51.57
TPSA
12.03
LogP / Solubility
WLOGP
2.55
MLOGP
2.24
XLogP3
2.4
Consensus LogP
2.4
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.95
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)
-2.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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