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CAS 103717-87-9 1H-Pyrrole-3-ethanamine,1-methyl-(9CI) molecular structure lightbox
CAS RN: 103717-87-9

1H-Pyrrole-3-ethanamine,1-methyl-(9CI)

  • Product code: SSC-005323
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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 103717-87-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

103717-87-9 / 2-(1-methylpyrrol-3-yl)ethanamine

2-(1-methylpyrrol-3-yl)ethanamine | 1H-Pyrrole-3-ethanamine,1-methyl-(9CI) | 2-(1-methyl-1H-pyrrol-3-yl)ethan-1-amine

Standard CAS: 103717-87-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
103717-87-9
Multi CAS
No
Molecular Formula
C7H12N2
Molecular Weight
124.180000
Exact Mass
124.100048
SMILES
CN1C=CC(=C1)CCN
InChI
InChI=1S/C7H12N2/c1-9-5-3-7(6-9)2-4-8/h3,5-6H,2,4,8H2,1H3
InChIKey
PSMPVEPHSSCVTM-UHFFFAOYSA-N
Synonyms
2-(1-methylpyrrol-3-yl)ethanamine 1H-Pyrrole-3-ethanamine,1-methyl-(9CI) 2-(1-methyl-1H-pyrrol-3-yl)ethan-1-amine 2-(1-Methyl-3-pyrrolyl)ethanamine SCHEMBL10376556

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
38.17
TPSA
30.95

LogP / Solubility

WLOGP
0.53
MLOGP
0.45
Consensus LogP
0.33
Log S (ESOL)
-1.22
Class (ESOL)
Soluble
Log S (Ali)
-0.96
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.14
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.1

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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