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CAS 104224-63-7 2-(1-Adamantyl)-4-bromoanisole molecular structure lightbox
CAS RN: 104224-63-7

2-(1-Adamantyl)-4-bromoanisole

Product Availability

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5 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260312 100g In stock Inquiry
Batchno.20251227 1g In stock Inquiry
Batchno.20260612 25g In stock Inquiry
Batchno.20250325 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251122 1g / 5g / 25g / 100g Confirm by inquiry Shandong, Shanghai Inquiry
  • Product code: SSC-005989
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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: ≥97%
  • 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 104224-63-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥97% 0 Out of Stock Shenzhen Inquiry

104224-63-7 / 1-(5-bromo-2-methoxyphenyl)adamantane

1-(5-bromo-2-methoxyphenyl)adamantane | 2-(1-Adamantyl)-4-bromoanisole | DTXSID30391054

Standard CAS: 104224-63-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104224-63-7
Multi CAS
Yes
Molecular Formula
C17H21BrO
Molecular Weight
321.300000
Exact Mass
320.077580
SMILES
COC1=C(C=C(C=C1)Br)C23CC4CC(C2)CC(C4)C3
InChI
InChI=1S/C17H21BrO/c1-19-16-3-2-14(18)7-15(16)17-8-11-4-12(9-17)6-13(5-11)10-17/h2-3,7,11-13H,4-6,8-10H2,1H3
InChIKey
QQAMHHZQONQBFZ-UHFFFAOYSA-N
Synonyms
1-(5-bromo-2-methoxyphenyl)adamantane 2-(1-Adamantyl)-4-bromoanisole DTXSID30391054 RefChem:426247 DTXCID50341915

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
80.54
TPSA
9.23

LogP / Solubility

WLOGP
4.93
MLOGP
4.35
XLogP3
6
Consensus LogP
5.09
Log S (ESOL)
-5.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.08
Class (SILICOS-IT)
Insoluble

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)
-1.18

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (12.5%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (37.5%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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