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CAS 1023-94-5 1,1-diphenylbutane-1,4-diol molecular structure lightbox
CAS RN: 1023-94-5

1,1-diphenylbutane-1,4-diol

  • Product code: SSC-003578
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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 1023-94-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1023-94-5 / 1,1-diphenylbutane-1,4-diol

Standard CAS: 1023-94-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1023-94-5
Multi CAS
No
Molecular Formula
C16H18O2
Molecular Weight
242.310000
Exact Mass
242.130680
SMILES
C1=CC=C(C=C1)C(CCCO)(C2=CC=CC=C2)O
InChI
InChI=1S/C16H18O2/c17-13-7-12-16(18,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,17-18H,7,12-13H2
InChIKey
FMSXBGXFTZSEAU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
72.2
TPSA
40.46

LogP / Solubility

WLOGP
2.7
MLOGP
2.38
XLogP3
2.6
Consensus LogP
2.56
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
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
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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