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CAS 1176104-70-3 8-CHLORO-3,4-DIHYDRO-2H-1-BENZOPYRAN-4-OL molecular structure lightbox
CAS RN: 1176104-70-3

8-CHLORO-3,4-DIHYDRO-2H-1-BENZOPYRAN-4-OL

  • Product code: SSC-017460
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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 1176104-70-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1176104-70-3 / 8-chloro-3,4-dihydro-2H-chromen-4-ol

8-chloro-3,4-dihydro-2H-1-benzopyran-4-ol | 8-chloro-3,4-dihydro-2H-chromen-4-ol | MFCD11899781

Standard CAS: 1176104-70-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1176104-70-3
Multi CAS
No
Molecular Formula
C9H9ClO2
Molecular Weight
184.620000
Exact Mass
184.029107
SMILES
C1COC2=C(C1O)C=CC=C2Cl
InChI
InChI=1S/C9H9ClO2/c10-7-3-1-2-6-8(11)4-5-12-9(6)7/h1-3,8,11H,4-5H2
InChIKey
GPVZZVRDTLSVFZ-UHFFFAOYSA-N
Synonyms
8-chloro-3,4-dihydro-2H-1-benzopyran-4-ol 8-chloro-3,4-dihydro-2H-chromen-4-ol MFCD11899781 8-Chlorochroman-4-ol SCHEMBL6026797

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.52
TPSA
29.46

LogP / Solubility

WLOGP
2.16
MLOGP
1.9
XLogP3
1.8
Consensus LogP
1.95
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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