CAS RN: 1000068-23-4
1-(tert-butoxycarbonyl)-4-methoxy-1H-indol-2-ylboronic acid
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260427 | 250mg / 1g / 5g | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: starshine_CAS1000068-23-4
- Purity/Analytical Methods: >99.0%
1000068-23-4 / [4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
1000068-23-4 | (1-(tert-Butoxycarbonyl)-4-methoxy-1H-indol-2-yl)boronic acid | 1H-Indole-1-carboxylic acid, 2-borono-4-methoxy-, 1-(1,1-dimethylethyl) ester
Basic Information
CAS
1000068-23-4
Multi CAS
No
Molecular Formula
C14H18BNO5
Molecular Weight
291.110000
Exact Mass
291.127803
SMILES
B(C1=CC2=C(N1C(=O)OC(C)(C)C)C=CC=C2OC)(O)O
InChI
InChI=1S/C14H18BNO5/c1-14(2,3)21-13(17)16-10-6-5-7-11(20-4)9(10)8-12(16)15(18)19/h5-8,18-19H,1-4H3
InChIKey
BEXQWPHMBFKSLF-UHFFFAOYSA-N
Synonyms
1000068-23-4
(1-(tert-Butoxycarbonyl)-4-methoxy-1H-indol-2-yl)boronic acid
1H-Indole-1-carboxylic acid, 2-borono-4-methoxy-, 1-(1,1-dimethylethyl) ester
MFCD11616286
[4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
2
Molar refractivity
79.95
TPSA
80.92
LogP / Solubility
WLOGP
1.11
MLOGP
0.99
XLogP3
1.11
Consensus LogP
1.07
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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 (100%): 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
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