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CAS 147-47-7 1,2-Dihydro-2,2,4-trimethylquinoline molecular structure lightbox
CAS RN: 147-47-7

1,2-Dihydro-2,2,4-trimethylquinoline

  • Product code: SSC-057861
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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: 5g
  • Available purity: ≥97%
  • 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 147-47-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Shenzhen Inquiry

147-47-7 / 2,2,4-trimethyl-1H-quinoline

Standard CAS: 147-47-7 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
147-47-7
Multi CAS
No
Molecular Formula
C12H15N
Molecular Weight
173.250000
Exact Mass
173.120449
SMILES
CC1=CC(NC2=CC=CC=C12)(C)C
InChI
InChI=1S/C12H15N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h4-8,13H,1-3H3
InChIKey
ZNRLMGFXSPUZNR-UHFFFAOYSA-N

Physical Properties

Melting Point
79 to 81 °F (NTP, 1992) 120 °C
Boiling Point
491 to 500 °F at 743 mmHg (NTP, 1992)
Density
1.03 at 77 °F (NTP, 1992) - Denser than water; will sink 1.08 @ 25 °C
Physical Description
1,2-dihydro-2,2,4-trimethylquinoline appears as dark cloudy copper-colored or yellow liquid. Odorless. (NTP, 1992) Other Solid Light tan powder; mp = 120 deg C; [HSDB] Dark cloudy copper-colored or yellow liquid; mp = 26-27 deg C; [CAMEO] Amber or brown granules; mp = 80-100 deg C
Appearance
LIGHT TAN POWDER
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should keep this material in a tightly closed container under an inert atmosphere, and store it at refrigerated temperatures. (NTP, 1992)

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
1
H-bond donors
1
Molar refractivity
57.79
TPSA
12.03

LogP / Solubility

WLOGP
3.29
MLOGP
2.9
XLogP3
2.8
Consensus LogP
3
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
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)
-1.44

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

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302 (86.8%): Harmful if swallowed [Warning Acute toxicity, oral] H411 (49.1%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P270, P273, P301+P317, P330, P391, and P501

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