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CAS 1098349-33-7 1-(3-BROMOPHENYL)CYCLOPENTANEMETHANAMINE molecular structure lightbox
CAS RN: 1098349-33-7

1-(3-BROMOPHENYL)CYCLOPENTANEMETHANAMINE

  • Product code: SSC-011145
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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 1098349-33-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1098349-33-7 / [1-(3-bromophenyl)cyclopentyl]methanamine

[1-(3-bromophenyl)cyclopentyl]methanamine | 1-(3-bromophenyl)Cyclopentanemethanamine | MFCD11642692

Standard CAS: 1098349-33-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1098349-33-7
Multi CAS
Yes
Molecular Formula
C12H16BrN
Molecular Weight
254.170000
Exact Mass
253.046610
SMILES
C1CCC(C1)(CN)C2=CC(=CC=C2)Br
InChI
InChI=1S/C12H16BrN/c13-11-5-3-4-10(8-11)12(9-14)6-1-2-7-12/h3-5,8H,1-2,6-7,9,14H2
InChIKey
GXLWFGBRTAIIKZ-UHFFFAOYSA-N
Synonyms
[1-(3-bromophenyl)cyclopentyl]methanamine 1-(3-bromophenyl)Cyclopentanemethanamine MFCD11642692 SCHEMBL4780476 SCHEMBL29552558

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
63.34
TPSA
26.02

LogP / Solubility

WLOGP
3.22
MLOGP
2.84
XLogP3
3.3
Consensus LogP
3.12
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.22
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.98

Drug-likeness / Medicinal Chemistry

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

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