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CAS 535-77-3 m-Cymene molecular structure lightbox
CAS RN: 535-77-3

m-Cymene

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250619 500μl In stock Shanghai, Hebei Inquiry
  • Product code: ICTC0798
  • Purity/Analytical Methods: >99.0%(GC)
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535-77-3 / 1-methyl-3-propan-2-ylbenzene

Standard CAS: 535-77-3 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
535-77-3
Multi CAS
No
Molecular Formula
C10H14
Molecular Weight
134.220000
Exact Mass
134.109550
InChI
InChI=1S/C10H14/c1-8(2)10-6-4-5-9(3)7-10/h4-8H,1-3H3
InChIKey
XCYJPXQACVEIOS-UHFFFAOYSA-N

Physical Properties

Melting Point
-63.8 °C -63.75 °C
Boiling Point
175 °C 174.00 to 176.00 °C. @ 760.00 mm Hg
Density
0.8610 g/cu cm at 20 °C
Physical Description
Colorless liquid; [Hawley] Liquid
Appearance
Liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
Molar refractivity
45.27
TPSA
0.0000

LogP / Solubility

WLOGP
3.12
MLOGP
2.74
XLogP3
4
Consensus LogP
3.29
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.24
Class (SILICOS-IT)
Poorly 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)
-1.32

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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