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CAS 117421-22-4 2-Methyl-6-(p-tolyl)heptane-2,3-diol molecular structure lightbox
CAS RN: 117421-22-4

2-Methyl-6-(p-tolyl)heptane-2,3-diol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250417 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS117421-22-4
  • Purity/Analytical Methods: >99.0%
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117421-22-4 / 2-methyl-6-(4-methylphenyl)heptane-2,3-diol

2-Methyl-6-(p-tolyl)heptane-2,3-diol | 2-Methyl-6-(4-methylphenyl)heptane-2,3-diol | orb1683750

Standard CAS: 117421-22-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
117421-22-4
Multi CAS
No
Molecular Formula
C15H24O2
Molecular Weight
236.350000
Exact Mass
236.177630
SMILES
CC1=CC=C(C=C1)C(C)CCC(C(C)(C)O)O
InChI
InChI=1S/C15H24O2/c1-11-5-8-13(9-6-11)12(2)7-10-14(16)15(3,4)17/h5-6,8-9,12,14,16-17H,7,10H2,1-4H3
InChIKey
BHAUXXMLNYMKFX-UHFFFAOYSA-N
Synonyms
2-Methyl-6-(p-tolyl)heptane-2,3-diol 2-Methyl-6-(4-methylphenyl)heptane-2,3-diol orb1683750 SEA42122 AKOS025290495

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
71.13
TPSA
40.46

LogP / Solubility

WLOGP
3.01
MLOGP
2.65
XLogP3
2.9
Consensus LogP
2.85
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.3
Class (SILICOS-IT)
Slightly 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)
-2.02

Drug-likeness / Medicinal Chemistry

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

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