Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 10g, 5g, 100g, 25g, 500g
- Available purity: ≥98%, ≥95%
- Inventory rows with stock: 5
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥98% | 5 In Stock | Beijing | Inquiry |
| 10g | ≥98% | 5 In Stock | Beijing | Inquiry |
| 5g | ≥98% | 4 In Stock | Shanghai | Inquiry |
| 1g | ≥95% | 2 In Stock | Shanghai | Inquiry |
| 100g | ≥98% | 1 In Stock | Shanghai | Inquiry |
| 5g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
| 10g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
| 25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
| 25g | ≥98% | 0 Out of Stock | Beijing | Inquiry |
| 100g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
| 500g | ≥98% | 0 Out of Stock | Shenzhen | Inquiry |
1011-65-0 / methyl 1H-indole-5-carboxylate
methyl 1H-indole-5-carboxylate | RefChem:812818 | 627-947-8
Basic Information
CAS
1011-65-0
Multi CAS
Yes
Molecular Formula
C10H9NO2
Molecular Weight
175.180000
Exact Mass
175.063329
SMILES
COC(=O)C1=CC2=C(C=C1)NC=C2
InChI
InChI=1S/C10H9NO2/c1-13-10(12)8-2-3-9-7(6-8)4-5-11-9/h2-6,11H,1H3
InChIKey
DRYBMFJLYYEOBZ-UHFFFAOYSA-N
Synonyms
methyl 1H-indole-5-carboxylate
RefChem:812818
627-947-8
Methyl indole-5-carboxylate
MFCD00153023
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.64
TPSA
42.09
LogP / Solubility
WLOGP
1.95
MLOGP
1.72
XLogP3
2.6
Consensus LogP
2.09
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.54
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)
-2.4
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
