CAS RN: 1368531-41-2
1-chloro-8-fluoroisoquinoline
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250922 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1368531-41-2
- Purity/Analytical Methods: >99.0%
1368531-41-2 / 1-chloro-8-fluoroisoquinoline
Basic Information
CAS
1368531-41-2
Multi CAS
No
Molecular Formula
C9H5ClFN
Molecular Weight
181.590000
Exact Mass
181.009455
SMILES
C1=CC2=C(C(=C1)F)C(=NC=C2)Cl
InChI
InChI=1S/C9H5ClFN/c10-9-8-6(4-5-12-9)2-1-3-7(8)11/h1-5H
InChIKey
HMKWSGMRTURSTN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
10
H-bond acceptors
1
Molar refractivity
46.71
TPSA
12.89
LogP / Solubility
WLOGP
3.03
MLOGP
2.66
XLogP3
3.2
Consensus LogP
2.96
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.68
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Customers Also Viewed
-
-
8-bromo-2-methyl-3,4-dihydroisoquinolin-1(2H)-one
- CAS RN: 1368622-07-4
- Product Code: SSC-046093
-
-
N-Methyl-4-(oxazol-2-yl)aniline
- CAS RN: 1368659-13-5
- Product Code: starshine_CAS1368659-13-5
- Purity/Analytical method: >99.0%
-
1-(3-Fluoro-4-methoxyphenyl)cyclopropanemethanamine
- CAS RN: 1368693-23-5
- Product Code: SSC-046114
-
1-(3,4-Difluorophenyl)cyclopropanemethanamine
- CAS RN: 1368712-82-6
- Product Code: SSC-046121
