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CAS 104224-68-2 2-(1-Adamantyl)-4-bromophenol molecular structure lightbox
CAS RN: 104224-68-2

2-(1-Adamantyl)-4-bromophenol

Product Availability

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4 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251210 1g In stock Inquiry
Batchno.20251110 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250427 1g In stock Shanghai, Shandong Inquiry
Batchno.20250728 5g Out of stock 8-10 business days Inquiry
  • Product code: SSC-005990
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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: 25g
  • 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 104224-68-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Shanghai Inquiry

104224-68-2 / 2-(1-adamantyl)-4-bromophenol

2-(1-Adamantyl)-4-bromophenol | 2-(Adamantan-1-yl)-4-bromophenol | 2-ADAMANTYL-4-BROMOPHENOL

Standard CAS: 104224-68-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104224-68-2
Multi CAS
Yes
Molecular Formula
C16H19BrO
Molecular Weight
307.220000
Exact Mass
306.061930
SMILES
C1C2CC3CC1CC(C2)(C3)C4=C(C=CC(=C4)Br)O
InChI
InChI=1S/C16H19BrO/c17-13-1-2-15(18)14(6-13)16-7-10-3-11(8-16)5-12(4-10)9-16/h1-2,6,10-12,18H,3-5,7-9H2
InChIKey
NYJXKHIVLGWPCF-UHFFFAOYSA-N
Synonyms
2-(1-Adamantyl)-4-bromophenol 2-(Adamantan-1-yl)-4-bromophenol 2-ADAMANTYL-4-BROMOPHENOL MFCD00169077 C16H19BrO

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
75.66
TPSA
20.23

LogP / Solubility

WLOGP
4.62
MLOGP
4.08
XLogP3
5.7
Consensus LogP
4.8
Log S (ESOL)
-4.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.61
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5

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