CAS RN: 2605229-68-1
2,6(1H)-Isoquinolinedicarboxylic acid, 5-chloro-3,4-dihydro-, 2-(1,1-dimethylethyl) ester
- Product code: SSC-122895
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
2605229-68-1 / 5-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
Basic Information
CAS
2605229-68-1
Multi CAS
No
Molecular Formula
C15H18ClNO4
Molecular Weight
311.760000
Exact Mass
311.092436
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)C=CC(=C2Cl)C(=O)O
InChI
InChI=1S/C15H18ClNO4/c1-15(2,3)21-14(20)17-7-6-10-9(8-17)4-5-11(12(10)16)13(18)19/h4-5H,6-8H2,1-3H3,(H,18,19)
InChIKey
QUOSTOQXRLXSHP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
78.76
TPSA
66.84
LogP / Solubility
WLOGP
3.33
MLOGP
2.95
XLogP3
2.8
Consensus LogP
3.03
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.57
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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