CAS RN: 1289646-93-0
6-Isoquinolinecarboxylic acid, 5,7-dichloro-1,2,3,4-tetrahydro-, hydrochloride (1:1)
- Product code: SSC-036171
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 5g, 0.25g, 1g, 0.1g, 10g
- Available purity: ≥95%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥95% | 5 In Stock | Shanghai | Inquiry |
| 0.25g | ≥95% | 3 In Stock | Hong Kong | Inquiry |
| 1g | ≥95% | 3 In Stock | Beijing | Inquiry |
| 0.1g | ≥95% | 1 In Stock | Hong Kong | Inquiry |
| 10g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1289646-93-0 / 5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid;hydrochloride
Basic Information
CAS
1289646-93-0
Multi CAS
No
Molecular Formula
C10H10Cl3NO2
Molecular Weight
282.500000
Exact Mass
280.977712
SMILES
C1CNCC2=CC(=C(C(=C21)Cl)C(=O)O)Cl.Cl
InChI
InChI=1S/C10H9Cl2NO2.ClH/c11-7-3-5-4-13-2-1-6(5)9(12)8(7)10(14)15;/h3,13H,1-2,4H2,(H,14,15);1H
InChIKey
CGXSFPJGZFRGNL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
66.08
TPSA
49.33
LogP / Solubility
WLOGP
2.76
MLOGP
2.44
XLogP3
2.76
Consensus LogP
2.65
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
Class (SILICOS-IT)
Poorly 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)
-2.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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