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CAS 119649-45-5 1-Butanol, 4-[(4-methoxyphenyl)methoxy]- molecular structure lightbox
CAS RN: 119649-45-5

1-Butanol, 4-[(4-methoxyphenyl)methoxy]-

  • Product code: SSC-020330
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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: 5g
  • 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 119649-45-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

119649-45-5 / 4-[(4-methoxyphenyl)methoxy]butan-1-ol

4-[(4-methoxyphenyl)methoxy]butan-1-ol | 1-Butanol, 4-[(4-methoxyphenyl)methoxy]- | MFCD12756485

Standard CAS: 119649-45-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
119649-45-5
Multi CAS
No
Molecular Formula
C12H18O3
Molecular Weight
210.270000
Exact Mass
210.125594
SMILES
COC1=CC=C(C=C1)COCCCCO
InChI
InChI=1S/C12H18O3/c1-14-12-6-4-11(5-7-12)10-15-9-3-2-8-13/h4-7,13H,2-3,8-10H2,1H3
InChIKey
QJBRTONGVUXECN-UHFFFAOYSA-N
Synonyms
4-[(4-methoxyphenyl)methoxy]butan-1-ol 1-Butanol, 4-[(4-methoxyphenyl)methoxy]- MFCD12756485 4-((4-Methoxybenzyl)oxy)butan-1-ol 4-[(4-Methoxybenzyl)oxy]-1-butanol

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.97
TPSA
38.69

LogP / Solubility

WLOGP
1.98
MLOGP
1.75
XLogP3
1.6
Consensus LogP
1.78
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.51
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)
-2.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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