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CAS 1052404-68-8 4-(AMINOMETHYL)-5,5,5-TRIFLUOROPENTANOIC ACID HYDROCHLORIDE molecular structure lightbox
CAS RN: 1052404-68-8

4-(AMINOMETHYL)-5,5,5-TRIFLUOROPENTANOIC ACID HYDROCHLORIDE

  • Product code: SSC-006951
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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: 0.25g
  • 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 1052404-68-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

1052404-68-8 / 4-(aminomethyl)-5,5,5-trifluoropentanoic acid;hydrochloride

4-(aminomethyl)-5,5,5-trifluoropentanoic acid hydrochloride | 5-amino-4-(trifluoromethyl)pentanoic acid hydrochloride | MFCD00723867

Standard CAS: 1052404-68-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1052404-68-8
Multi CAS
Yes
Molecular Formula
C6H11ClF3NO2
Molecular Weight
221.600000
Exact Mass
221.043041
SMILES
C(CC(=O)O)C(CN)C(F)(F)F.Cl
InChI
InChI=1S/C6H10F3NO2.ClH/c7-6(8,9)4(3-10)1-2-5(11)12;/h4H,1-3,10H2,(H,11,12);1H
InChIKey
IUYUKQUTNGOQHL-UHFFFAOYSA-N
Synonyms
4-(aminomethyl)-5,5,5-trifluoropentanoic acid hydrochloride 5-amino-4-(trifluoromethyl)pentanoic acid hydrochloride MFCD00723867 4-(aminomethyl)-5,5,5-trifluoropentanoic acid;hydrochloride F0306-0003

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
42.72
TPSA
63.32

LogP / Solubility

WLOGP
1.41
MLOGP
1.24
XLogP3
1.41
Consensus LogP
1.35
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
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)
-3.07

Drug-likeness / Medicinal Chemistry

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

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