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CAS 111631-72-2 2-(CHLOROACETYL)-6,7-DIMETHOXY-1,2,3,4-TETRAHYDROISOQUINOLINE molecular structure lightbox
CAS RN: 111631-72-2

2-(CHLOROACETYL)-6,7-DIMETHOXY-1,2,3,4-TETRAHYDROISOQUINOLINE

  • Product code: SSC-012249
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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 111631-72-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

111631-72-2 / 2-chloro-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-(chloroacetyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline | 2-chloro-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethanone | MFCD00264807

Standard CAS: 111631-72-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
111631-72-2
Multi CAS
No
Molecular Formula
C13H16ClNO3
Molecular Weight
269.720000
Exact Mass
269.081871
SMILES
COC1=C(C=C2CN(CCC2=C1)C(=O)CCl)OC
InChI
InChI=1S/C13H16ClNO3/c1-17-11-5-9-3-4-15(13(16)7-14)8-10(9)6-12(11)18-2/h5-6H,3-4,7-8H2,1-2H3
InChIKey
KHDGBPOMQWRELV-UHFFFAOYSA-N
Synonyms
2-(chloroacetyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline 2-chloro-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethanone MFCD00264807 2-chloro-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone 2-chloro-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
69.39
TPSA
38.77

LogP / Solubility

WLOGP
1.83
MLOGP
1.62
XLogP3
1.8
Consensus LogP
1.75
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.07

Drug-likeness / Medicinal Chemistry

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

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