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CAS 85029-91-0 4-(chloromethyl)-6,7-dihydroxy-2-benzopyrone molecular structure lightbox
CAS RN: 85029-91-0

4-(chloromethyl)-6,7-dihydroxy-2-benzopyrone

  • Product code: SSC-192914
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 85029-91-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

85029-91-0 / 4-(chloromethyl)-6,7-dihydroxychromen-2-one

Standard CAS: 85029-91-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
85029-91-0
Multi CAS
Yes
Molecular Formula
C10H7CLO4
Molecular Weight
226.610000
Exact Mass
226.003286
InChI
InChI=1S/C10H7ClO4/c11-4-5-1-10(14)15-9-3-8(13)7(12)2-6(5)9/h1-3,12-13H,4H2
InChIKey
MXYJYDJSJKEKSN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
55.37
TPSA
70.67

LogP / Solubility

WLOGP
1.94
MLOGP
1.71
XLogP3
1.1
Consensus LogP
1.58
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
Class (SILICOS-IT)
Moderately 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)
-2.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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