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CAS 116350-38-0 METHYL 6-HYDROXY-1H-INDOLE-2-CARBOXYLATE molecular structure lightbox
CAS RN: 116350-38-0

METHYL 6-HYDROXY-1H-INDOLE-2-CARBOXYLATE

  • Product code: SSC-016413
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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, 5g
  • 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 116350-38-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

116350-38-0 / methyl 6-hydroxy-1H-indole-2-carboxylate

Methyl 6-hydroxy-1H-indole-2-carboxylate | DTXSID60441379 | RefChem:356325

Standard CAS: 116350-38-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
116350-38-0
Multi CAS
No
Molecular Formula
C10H9NO3
Molecular Weight
191.180000
Exact Mass
191.058243
SMILES
COC(=O)C1=CC2=C(N1)C=C(C=C2)O
InChI
InChI=1S/C10H9NO3/c1-14-10(13)9-4-6-2-3-7(12)5-8(6)11-9/h2-5,11-12H,1H3
InChIKey
PFHGZEXEKZRMIP-UHFFFAOYSA-N
Synonyms
Methyl 6-hydroxy-1H-indole-2-carboxylate DTXSID60441379 RefChem:356325 DTXCID10392201 829-369-3

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
51.3
TPSA
62.32

LogP / Solubility

WLOGP
1.66
MLOGP
1.46
XLogP3
2.1
Consensus LogP
1.74
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.4
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)
-2.71

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H303+H333 (100%): May be harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation] H303 (100%): May be harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H333 (100%): May be harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P301+P317, P302+P352, P304+P317, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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