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CAS 116632-59-8 AKOS BBS-00005363 molecular structure lightbox
CAS RN: 116632-59-8

AKOS BBS-00005363

  • Product code: SSC-016585
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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: 1g
  • 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 116632-59-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

116632-59-8 / 2,6-dimethylquinolin-5-amine

2,6-dimethylquinolin-5-amine | 2,6-Dimethyl-quinolin-5-ylamine | MFCD00457007

Standard CAS: 116632-59-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116632-59-8
Multi CAS
No
Molecular Formula
C11H12N2
Molecular Weight
172.230000
Exact Mass
172.100048
SMILES
CC1=C(C2=C(C=C1)N=C(C=C2)C)N
InChI
InChI=1S/C11H12N2/c1-7-3-6-10-9(11(7)12)5-4-8(2)13-10/h3-6H,12H2,1-2H3
InChIKey
SSJOWWYMHNQEMM-UHFFFAOYSA-N
Synonyms
2,6-dimethylquinolin-5-amine 2,6-Dimethyl-quinolin-5-ylamine MFCD00457007 2,6-dimethyl-5-quinolinamine 5-amino-2,6-dimethylquinoline

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
10
Fraction Csp3
0.18
H-bond acceptors
2
H-bond donors
1
Molar refractivity
55.63
TPSA
38.91

LogP / Solubility

WLOGP
2.43
MLOGP
2.14
XLogP3
2.3
Consensus LogP
2.29
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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