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CAS 101831-71-4 5-CYANOTRYPTAMINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 101831-71-4

5-CYANOTRYPTAMINE HYDROCHLORIDE

  • Product code: SSC-002860
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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 101831-71-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

101831-71-4 / 3-(2-aminoethyl)-1H-indole-5-carbonitrile;hydrochloride

5-Cyanotryptamine hydrochloride | 3-(2-Aminoethyl)indole-5-carbonitrile hydrochloride | INDOLE-5-CARBONITRILE, 3-(2-AMINOETHYL)-, HYDROCHLORIDE

Standard CAS: 101831-71-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
101831-71-4
Multi CAS
Yes
Molecular Formula
C11H12ClN3
Molecular Weight
221.680000
Exact Mass
221.071975
SMILES
C1=CC2=C(C=C1C#N)C(=CN2)CCN.Cl
InChI
InChI=1S/C11H11N3.ClH/c12-4-3-9-7-14-11-2-1-8(6-13)5-10(9)11;/h1-2,5,7,14H,3-4,12H2;1H
InChIKey
VKJFRESIRBDHEZ-UHFFFAOYSA-N
Synonyms
5-Cyanotryptamine hydrochloride 3-(2-Aminoethyl)indole-5-carbonitrile hydrochloride INDOLE-5-CARBONITRILE, 3-(2-AMINOETHYL)-, HYDROCHLORIDE DTXSID40144215 RefChem:349335

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
63.02
TPSA
65.6

LogP / Solubility

WLOGP
1.96
MLOGP
1.73
XLogP3
1.96
Consensus LogP
1.88
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
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)
-2.68

Drug-likeness / Medicinal Chemistry

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

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