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CAS 113772-14-8 1H-Indole-3-carboxylicacid,2-amino-,methylester(9CI) molecular structure lightbox
CAS RN: 113772-14-8

1H-Indole-3-carboxylicacid,2-amino-,methylester(9CI)

  • Product code: SSC-013762
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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: ＞95%
  • 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 113772-14-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

113772-14-8 / methyl 2-amino-1H-indole-3-carboxylate

Methyl 2-amino-1H-indole-3-carboxylate | DTXSID40569227 | RefChem:354007

Standard CAS: 113772-14-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
113772-14-8
Multi CAS
No
Molecular Formula
C10H10N2O2
Molecular Weight
190.200000
Exact Mass
190.074228
SMILES
COC(=O)C1=C(NC2=CC=CC=C21)N
InChI
InChI=1S/C10H10N2O2/c1-14-10(13)8-6-4-2-3-5-7(6)12-9(8)11/h2-5,12H,11H2,1H3
InChIKey
XPOFELVXMSSKQL-UHFFFAOYSA-N
Synonyms
Methyl 2-amino-1H-indole-3-carboxylate DTXSID40569227 RefChem:354007 DTXCID90519999 METHYL 2-AMINOINDOLE-3-CARBOXYLATE

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
54.05
TPSA
68.11

LogP / Solubility

WLOGP
1.54
MLOGP
1.35
XLogP3
2.1
Consensus LogP
1.66
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
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)
-2.79

Drug-likeness / Medicinal Chemistry

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

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