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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
103939-81-7 / 4-[(4-butylphenyl)diazenyl]phenol
4-(4-Butylphenylazo)phenol | 4-[(4-butylphenyl)diazenyl]phenol | Phenol, 4-[2-(4-butylphenyl)diazenyl]-
Basic Information
CAS
103939-81-7
Multi CAS
No
Molecular Formula
C16H18N2O
Molecular Weight
254.330000
Exact Mass
254.141913
SMILES
CCCCC1=CC=C(C=C1)N=NC2=CC=C(C=C2)O
InChI
InChI=1S/C16H18N2O/c1-2-3-4-13-5-7-14(8-6-13)17-18-15-9-11-16(19)12-10-15/h5-12,19H,2-4H2,1H3
InChIKey
FIWNTOUHYJJODB-UHFFFAOYSA-N
Synonyms
4-(4-Butylphenylazo)phenol
4-[(4-butylphenyl)diazenyl]phenol
Phenol, 4-[2-(4-butylphenyl)diazenyl]-
4-Butyl-4'-hydroxyazobenzene
MFCD00430795
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
77.34
TPSA
44.95
LogP / Solubility
WLOGP
5.15
MLOGP
4.54
XLogP3
5.2
Consensus LogP
4.96
Log S (ESOL)
-4.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.19
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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