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CAS 1000413-85-3 (2′,6′-diMethyl-4′-(3-(Methylsulfonyl)propoxy)biphenyl-3-yl)Methanol molecular structure lightbox
CAS RN: 1000413-85-3

(2′,6′-diMethyl-4′-(3-(Methylsulfonyl)propoxy)biphenyl-3-yl)Methanol

  • Product code: SSC-000189
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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 1000413-85-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1000413-85-3 / [3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methanol

1000413-85-3 | 2',6'-Dimethyl-4'-(3-(methylsulfonyl)propoxy)(1,1'-biphenyl)-3-methanol | 2',6'-Dimethyl-4'-[3-(methylsulfonyl)propoxy][1,1'-biphenyl]-3-methanol

Standard CAS: 1000413-85-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1000413-85-3
Multi CAS
Yes
Molecular Formula
C19H24O4S
Molecular Weight
348.500000
Exact Mass
348.139530
SMILES
CC1=CC(=CC(=C1C2=CC=CC(=C2)CO)C)OCCCS(=O)(=O)C
InChI
InChI=1S/C19H24O4S/c1-14-10-18(23-8-5-9-24(3,21)22)11-15(2)19(14)17-7-4-6-16(12-17)13-20/h4,6-7,10-12,20H,5,8-9,13H2,1-3H3
InChIKey
ROZUFBZGOOVXCF-UHFFFAOYSA-N
Synonyms
1000413-85-3 2',6'-Dimethyl-4'-(3-(methylsulfonyl)propoxy)(1,1'-biphenyl)-3-methanol 2',6'-Dimethyl-4'-[3-(methylsulfonyl)propoxy][1,1'-biphenyl]-3-methanol RefChem:241085 (2',6'-dimethyl-4'-(3-(methylsulfonyl)propoxy)biphenyl-3-yl)methanol

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
97.1
TPSA
63.6

LogP / Solubility

WLOGP
3.28
MLOGP
2.9
XLogP3
3.1
Consensus LogP
3.09
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.48
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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