CAS RN: 13171-00-1
4-Acetyl-6-tert-butyl-1,1-dimethylindan
Product Availability
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3 package records3 with current stock1 grade group
- Product code: ICTA2209
- Purity/Analytical Methods: >98.0%(GC)
13171-00-1 / 1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone
Basic Information
CAS
13171-00-1
Multi CAS
No
Molecular Formula
C17H24O
Molecular Weight
244.370000
Exact Mass
244.182715
SMILES
CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C
InChI
InChI=1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3
InChIKey
IKTHMQYJOWTSJO-UHFFFAOYSA-N
Physical Properties
Melting Point
78.5 °C
77.2 - 77.9 °C
Boiling Point
BP: 304.5 °C at 101.325 kPa
Density
1.06 at 21 °C
Physical Description
Solid
almost white crystals with a musky, sweet, animal odour
Appearance
Almost white crystals
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
76.49
TPSA
17.07
LogP / Solubility
WLOGP
4.41
MLOGP
3.89
XLogP3
5
Consensus LogP
4.43
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.03
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 1545 of 1553 companies (only 0.5% companies provided GHS information). For more detailed information, please visit ECHA C&L website.
