CAS RN: 128073-39-2
3-isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-6-hydroxy-, ethyl ester, hydrochloride (1:1)
- Product code: SSC-035437
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 |
128073-39-2 / ethyl 6-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride
Basic Information
CAS
128073-39-2
Multi CAS
No
Molecular Formula
C12H16ClNO3
Molecular Weight
257.710000
Exact Mass
257.081871
SMILES
CCOC(=O)C1CC2=C(CN1)C=CC(=C2)O.Cl
InChI
InChI=1S/C12H15NO3.ClH/c1-2-16-12(15)11-6-9-5-10(14)4-3-8(9)7-13-11;/h3-5,11,13-14H,2,6-7H2,1H3;1H
InChIKey
CLCLUOFAUVWDIB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
66.32
TPSA
58.56
LogP / Solubility
WLOGP
1.39
MLOGP
1.23
XLogP3
1.39
Consensus LogP
1.34
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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