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CAS 258832-47-2 2-Methoxytoluene-a,a,a-d3 molecular structure lightbox
CAS RN: 258832-47-2

2-Methoxytoluene-a,a,a-d3

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Batchno.20250215 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS258832-47-2
  • Purity/Analytical Methods: >99.0%
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258832-47-2 / 1-methoxy-2-methylbenzene

Standard CAS: 258832-47-2 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
258832-47-2
Multi CAS
No
Molecular Formula
C8H10O
Molecular Weight
122.160000
Exact Mass
122.073165
SMILES
CC1=CC=CC=C1OC
InChI
InChI=1S/C8H10O/c1-7-5-3-4-6-8(7)9-2/h3-6H,1-2H3/i1D3
InChIKey
DTFKRVXLBCAIOZ-FIBGUPNXSA-N

Physical Properties

Melting Point
-34.1 °C
Boiling Point
170.00 to 172.00 °C. @ 760.00 mm Hg
Density
0.983-0.986 (15.5°)
Physical Description
Colorless liquid with a pleasant odor; Liquid Colourless liquid, Pungent-floral, warm, but almost grassy note
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
37.73
TPSA
9.23

LogP / Solubility

WLOGP
2
MLOGP
1.75
XLogP3
2.7
Consensus LogP
2.15
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.24
Class (SILICOS-IT)
Moderately 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)
-2.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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