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CAS 1152567-60-6 4-(4-BroMophenyl)oxane-4-carboxylic acid molecular structure lightbox
CAS RN: 1152567-60-6

4-(4-BroMophenyl)oxane-4-carboxylic acid

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260415 100mg / 250mg Out of stock 15 business days Inquiry
  • Product code: SSC-014971
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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 1152567-60-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

1152567-60-6 / 4-(4-bromophenyl)oxane-4-carboxylic acid

4-(4-bromophenyl)oxane-4-carboxylic acid | 4-(4-BROMOPHENYL)TETRAHYDRO-2H-PYRAN-4-CARBOXYLIC ACID | MFCD10693768

Standard CAS: 1152567-60-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1152567-60-6
Multi CAS
No
Molecular Formula
C12H13BrO3
Molecular Weight
285.130000
Exact Mass
284.004810
SMILES
C1COCCC1(C2=CC=C(C=C2)Br)C(=O)O
InChI
InChI=1S/C12H13BrO3/c13-10-3-1-9(2-4-10)12(11(14)15)5-7-16-8-6-12/h1-4H,5-8H2,(H,14,15)
InChIKey
VTAWBRQRLDUOOG-UHFFFAOYSA-N
Synonyms
4-(4-bromophenyl)oxane-4-carboxylic acid 4-(4-BROMOPHENYL)TETRAHYDRO-2H-PYRAN-4-CARBOXYLIC ACID MFCD10693768 VT1076 SCHEMBL2325209

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
63.51
TPSA
46.53

LogP / Solubility

WLOGP
2.58
MLOGP
2.28
XLogP3
2.3
Consensus LogP
2.39
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
Class (SILICOS-IT)
Poorly 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)
-2.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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