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CAS 1187228-51-8 3-(2-Pyrrolidinyl)benzenamine molecular structure lightbox
CAS RN: 1187228-51-8

3-(2-Pyrrolidinyl)benzenamine

  • Product code: SSC-018655
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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 1187228-51-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1187228-51-8 / 3-pyrrolidin-2-ylaniline

3-(Pyrrolidin-2-yl)aniline | 3-(2-Pyrrolidinyl)aniline | SCHEMBL8164565

Standard CAS: 1187228-51-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1187228-51-8
Multi CAS
No
Molecular Formula
C10H14N2
Molecular Weight
162.230000
Exact Mass
162.115698
SMILES
C1CC(NC1)C2=CC(=CC=C2)N
InChI
InChI=1S/C10H14N2/c11-9-4-1-3-8(7-9)10-5-2-6-12-10/h1,3-4,7,10,12H,2,5-6,11H2
InChIKey
KKPITLYHSOXPTM-UHFFFAOYSA-N
Synonyms
3-(Pyrrolidin-2-yl)aniline 3-(2-Pyrrolidinyl)aniline SCHEMBL8164565 MFCD17170424 SY253335

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
50.83
TPSA
38.05

LogP / Solubility

WLOGP
1.69
MLOGP
1.49
XLogP3
1.1
Consensus LogP
1.43
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.24
Class (SILICOS-IT)
Moderately 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)
-2.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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