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CAS 1491-59-4 Oxymetazoline molecular structure lightbox
CAS RN: 1491-59-4

Oxymetazoline

  • Product code: SSC-059187
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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 1491-59-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1491-59-4 / 6-tert-butyl-3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2,4-dimethylphenol

Standard CAS: 1491-59-4 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1491-59-4
Multi CAS
No
Molecular Formula
C16H24N2O
Molecular Weight
260.370000
Exact Mass
260.188863
SMILES
CC1=CC(=C(C(=C1CC2=NCCN2)C)O)C(C)(C)C
InChI
InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)
InChIKey
WYWIFABBXFUGLM-UHFFFAOYSA-N

Physical Properties

Melting Point
181-183 °C 182 °C
Physical Description
Solid
Appearance
Crystals from benzene
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
80.29
TPSA
44.62

LogP / Solubility

WLOGP
2.85
MLOGP
2.52
XLogP3
2.9
Consensus LogP
2.76
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.28

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Acute Toxic
Signal
Danger
GHS Hazard Statements
H300+H330 (96.6%): Fatal if swallowed or if inhaled [Danger Acute toxicity, oral; acute toxicity, inhalation] H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation] H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P260, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P403+P233, P405, and P501

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