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CAS 96854-34-1 (S)-1-PHENYL-1,3-PROPANEDIOL molecular structure lightbox
CAS RN: 96854-34-1

(S)-1-PHENYL-1,3-PROPANEDIOL

  • Product code: SSC-212122
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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 96854-34-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

96854-34-1 / 1-phenylpropane-1,3-diol

Standard CAS: 96854-34-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
96854-34-1
Multi CAS
Yes
Molecular Formula
C9H12O2
Molecular Weight
152.190000
Exact Mass
152.083730
InChI
InChI=1S/C9H12O2/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2
InChIKey
RRVFYOSEKOTFOG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
43.1
TPSA
40.46

LogP / Solubility

WLOGP
1.1
MLOGP
0.96
XLogP3
0.7
Consensus LogP
0.92
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-1.6
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.92
Class (SILICOS-IT)
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)
-2.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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