CAS RN: 19492-02-5
6-Chloro-7-hydroxy-4-methylcoumarin
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260121 | 200mg / 1g / 5g | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: ICTC3319
- Purity/Analytical Methods: >98.0%(GC)
19492-02-5 / 6-chloro-7-hydroxy-4-methylchromen-2-one
Basic Information
CAS
19492-02-5
Multi CAS
No
Molecular Formula
C10H7ClO3
Molecular Weight
210.610000
Exact Mass
210.008372
SMILES
CC1=CC(=O)OC2=CC(=C(C=C12)Cl)O
InChI
InChI=1S/C10H7ClO3/c1-5-2-10(13)14-9-4-8(12)7(11)3-6(5)9/h2-4,12H,1H3
InChIKey
JTXAGHXRIBLWES-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.9
TPSA
50.44
LogP / Solubility
WLOGP
2.46
MLOGP
2.17
XLogP3
2.5
Consensus LogP
2.38
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.07
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)
-2.26
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
H303 (33.3%): May be harmful if swallowed [Warning Acute toxicity, oral]
H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (33.3%): 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
