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CAS 19077-78-2 methyl 4-chloroindolyl-3-acetate molecular structure lightbox
CAS RN: 19077-78-2

methyl 4-chloroindolyl-3-acetate

  • Product code: SSC-089291
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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 19077-78-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

19077-78-2 / methyl 2-(4-chloro-1H-indol-3-yl)acetate

Standard CAS: 19077-78-2 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
19077-78-2
Multi CAS
No
Molecular Formula
C11H10ClNO2
Molecular Weight
223.650000
Exact Mass
223.040006
SMILES
COC(=O)CC1=CNC2=C1C(=CC=C2)Cl
InChI
InChI=1S/C11H10ClNO2/c1-15-10(14)5-7-6-13-9-4-2-3-8(12)11(7)9/h2-4,6,13H,5H2,1H3
InChIKey
SYPGJEURLIGNPE-UHFFFAOYSA-N

Physical Properties

Melting Point
120 - 121 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
59.03
TPSA
42.09

LogP / Solubility

WLOGP
2.54
MLOGP
2.24
XLogP3
2.5
Consensus LogP
2.43
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.28

Drug-likeness / Medicinal Chemistry

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

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