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CAS 1332627-31-2 4-Methyl-1,2,3,4-tetrahydroquinoline-8-carboxylic acid molecular structure lightbox
CAS RN: 1332627-31-2

4-Methyl-1,2,3,4-tetrahydroquinoline-8-carboxylic acid

  • Product code: SSC-039940
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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: 0.25g
  • Available purity: ≥95%
  • 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 1332627-31-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

1332627-31-2 / 4-methyl-1,2,3,4-tetrahydroquinoline-8-carboxylic acid

Standard CAS: 1332627-31-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1332627-31-2
Multi CAS
No
Molecular Formula
C11H13NO2
Molecular Weight
191.230000
Exact Mass
191.094629
SMILES
CC1CCNC2=C1C=CC=C2C(=O)O
InChI
InChI=1S/C11H13NO2/c1-7-5-6-12-10-8(7)3-2-4-9(10)11(13)14/h2-4,7,12H,5-6H2,1H3,(H,13,14)
InChIKey
YPHSTQBSRIRNQJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
54.92
TPSA
49.33

LogP / Solubility

WLOGP
2.3
MLOGP
2.03
XLogP3
2.2
Consensus LogP
2.18
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
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)
-2.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (97.5%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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