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CAS 104291-83-0 6-CYANO-1H-INDOLE-2-CARBOXYLIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 104291-83-0

6-CYANO-1H-INDOLE-2-CARBOXYLIC ACID METHYL ESTER

Product Availability

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7 package records7 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250630 100mg In stock Shanghai, Tianjin, Chengdu Inquiry
Batchno.20250520 10g In stock Shanghai Inquiry
Batchno.20250416 1g In stock Shanghai, Shenzhen Inquiry
Batchno.20250324 250mg In stock Shanghai, Tianjin, Chengdu Inquiry
Batchno.20251103 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
Batchno.20250209 25g In stock Shanghai Inquiry
Batchno.20251117 5g In stock Shanghai Inquiry
  • Product code: SSC-006047
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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: ＞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 104291-83-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

104291-83-0 / methyl 6-cyano-1H-indole-2-carboxylate

methyl 6-cyano-1H-indole-2-carboxylate | DTXSID20427997 | RefChem:356302

Standard CAS: 104291-83-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104291-83-0
Multi CAS
No
Molecular Formula
C11H8N2O2
Molecular Weight
200.190000
Exact Mass
200.058578
SMILES
COC(=O)C1=CC2=C(N1)C=C(C=C2)C#N
InChI
InChI=1S/C11H8N2O2/c1-15-11(14)10-5-8-3-2-7(6-12)4-9(8)13-10/h2-5,13H,1H3
InChIKey
VDOVWALYWVUEQR-UHFFFAOYSA-N
Synonyms
methyl 6-cyano-1H-indole-2-carboxylate DTXSID20427997 RefChem:356302 DTXCID40378831 891-066-7

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.35
TPSA
65.88

LogP / Solubility

WLOGP
1.83
MLOGP
1.61
XLogP3
2.2
Consensus LogP
1.88
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
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)
-2.64

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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