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CAS 1708-39-0 2-PHENYL-1.3-DIOXOLANE-4-METHANOL molecular structure lightbox
CAS RN: 1708-39-0

2-PHENYL-1.3-DIOXOLANE-4-METHANOL

  • Product code: SSC-075219
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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 1708-39-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1708-39-0 / (2-phenyl-1,3-dioxolan-4-yl)methanol

Standard CAS: 1708-39-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1708-39-0
Multi CAS
No
Molecular Formula
C10H12O3
Molecular Weight
180.200000
Exact Mass
180.078644
SMILES
C1C(OC(O1)C2=CC=CC=C2)CO
InChI
InChI=1S/C10H12O3/c11-6-9-7-12-10(13-9)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2
InChIKey
AUDDNHGBAJNKEH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.09
TPSA
38.69

LogP / Solubility

WLOGP
1.09
MLOGP
0.96
XLogP3
0.7
Consensus LogP
0.92
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-1.83
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.98
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)
-3.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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