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CAS 1000413-84-2 2′,6′-diMethyl-4′-(3-(Methylsulfonyl)propoxy)biphenyl-3-carbaldehyde molecular structure lightbox
CAS RN: 1000413-84-2

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

  • Product code: SSC-000188
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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: 0.25g
  • 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 1000413-84-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

1000413-84-2 / 3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]benzaldehyde

1000413-84-2 | 2',6'-dimethyl-4'-(3-(methylsulfonyl)propoxy)biphenyl-3-carbaldehyde | 2',6'-dimethyl-4'-(3-(methylsulfonyl)propoxy)-[1,1'-biphenyl]-3-carbaldehyde

Standard CAS: 1000413-84-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1000413-84-2
Multi CAS
Yes
Molecular Formula
C19H22O4S
Molecular Weight
346.400000
Exact Mass
346.123880
SMILES
CC1=CC(=CC(=C1C2=CC=CC(=C2)C=O)C)OCCCS(=O)(=O)C
InChI
InChI=1S/C19H22O4S/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/h4,6-7,10-13H,5,8-9H2,1-3H3
InChIKey
DRHXNWOFLLDTSB-UHFFFAOYSA-N
Synonyms
1000413-84-2 2',6'-dimethyl-4'-(3-(methylsulfonyl)propoxy)biphenyl-3-carbaldehyde 2',6'-dimethyl-4'-(3-(methylsulfonyl)propoxy)-[1,1'-biphenyl]-3-carbaldehyde MFCD22124595 3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]benzaldehyde

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
7
H-bond acceptors
4
Molar refractivity
96.56
TPSA
60.44

LogP / Solubility

WLOGP
3.6
MLOGP
3.18
XLogP3
3.4
Consensus LogP
3.39
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.74
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)
-2.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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