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 |
1179149-10-0 / 3-chloroisoquinoline-1-carboxylic acid
3-chloroisoquinoline-1-carboxylic acid | MFCD19688164 | 1-Isoquinolinecarboxylic acid, 3-chloro-
Basic Information
CAS
1179149-10-0
Multi CAS
No
Molecular Formula
C10H6ClNO2
Molecular Weight
207.610000
Exact Mass
207.008706
SMILES
C1=CC=C2C(=C1)C=C(N=C2C(=O)O)Cl
InChI
InChI=1S/C10H6ClNO2/c11-8-5-6-3-1-2-4-7(6)9(12-8)10(13)14/h1-5H,(H,13,14)
InChIKey
VASFAEHWRGJUKE-UHFFFAOYSA-N
Synonyms
3-chloroisoquinoline-1-carboxylic acid
MFCD19688164
1-Isoquinolinecarboxylic acid, 3-chloro-
SCHEMBL755479
EXB14910
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.71
TPSA
50.19
LogP / Solubility
WLOGP
2.59
MLOGP
2.28
XLogP3
2.9
Consensus LogP
2.59
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.28
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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