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CAS 27500-82-9 4-(chloromethyl)-3-methoxy-9H-xanthen-9-one molecular structure lightbox
CAS RN: 27500-82-9

4-(chloromethyl)-3-methoxy-9H-xanthen-9-one

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260502 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS27500-82-9
  • Purity/Analytical Methods: >99.0%
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27500-82-9 / 4-(chloromethyl)-3-methoxyxanthen-9-one

Standard CAS: 27500-82-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
27500-82-9
Multi CAS
No
Molecular Formula
C15H11CLO3
Molecular Weight
274.700000
Exact Mass
274.039672
InChI
InChI=1S/C15H11ClO3/c1-18-12-7-6-10-14(17)9-4-2-3-5-13(9)19-15(10)11(12)8-16/h2-7H,8H2,1H3
InChIKey
HIPJVGGQFBOFQJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
14
Fraction Csp3
0.13
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
76.1
TPSA
39.44

LogP / Solubility

WLOGP
3.69
MLOGP
3.26
XLogP3
3.3
Consensus LogP
3.42
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.75
Class (SILICOS-IT)
Slightly 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)
-1.77

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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