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CAS 1644667-10-6 1H-Indole-1-carboxylic acid, 4-(hydroxymethyl)-5-methoxy-7-methyl-, 1,1-dimethylethyl ester molecular structure lightbox
CAS RN: 1644667-10-6

1H-Indole-1-carboxylic acid, 4-(hydroxymethyl)-5-methoxy-7-methyl-, 1,1-dimethylethyl ester

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250803 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: SSC-071909
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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 1644667-10-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1644667-10-6 / tert-butyl 4-(hydroxymethyl)-5-methoxy-7-methylindole-1-carboxylate

Standard CAS: 1644667-10-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1644667-10-6
Multi CAS
No
Molecular Formula
C16H21NO4
Molecular Weight
291.340000
Exact Mass
291.147058
SMILES
CC1=CC(=C(C2=C1N(C=C2)C(=O)OC(C)(C)C)CO)OC
InChI
InChI=1S/C16H21NO4/c1-10-8-13(20-5)12(9-18)11-6-7-17(14(10)11)15(19)21-16(2,3)4/h6-8,18H,9H2,1-5H3
InChIKey
YSQMPBDFURUAQU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
80.78
TPSA
60.69

LogP / Solubility

WLOGP
3.23
MLOGP
2.86
XLogP3
2.7
Consensus LogP
2.93
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
Class (SILICOS-IT)
Slightly 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)
-2.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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