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CAS 1045861-30-0 2-aMino-4-(trifluoroMethyl)pyriMidin-5-ylboronic acid molecular structure lightbox
CAS RN: 1045861-30-0

2-aMino-4-(trifluoroMethyl)pyriMidin-5-ylboronic acid

  • Product code: SSC-006352
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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 1045861-30-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

1045861-30-0 / [2-amino-4-(trifluoromethyl)pyrimidin-5-yl]boronic acid

(2-Amino-4-(trifluoromethyl)pyrimidin-5-yl)boronic acid | 2-amino-4-(trifluoromethyl)pyrimidin-5-ylboronic acid | [2-amino-4-(trifluoromethyl)pyrimidin-5-yl]boronic acid

Standard CAS: 1045861-30-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1045861-30-0
Multi CAS
No
Molecular Formula
C5H5BF3N3O2
Molecular Weight
206.920000
Exact Mass
207.042691
SMILES
B(C1=CN=C(N=C1C(F)(F)F)N)(O)O
InChI
InChI=1S/C5H5BF3N3O2/c7-5(8,9)3-2(6(13)14)1-11-4(10)12-3/h1,13-14H,(H2,10,11,12)
InChIKey
JBMGOFGRYOYOSW-UHFFFAOYSA-N
Synonyms
(2-Amino-4-(trifluoromethyl)pyrimidin-5-yl)boronic acid 2-amino-4-(trifluoromethyl)pyrimidin-5-ylboronic acid [2-amino-4-(trifluoromethyl)pyrimidin-5-yl]boronic acid MFCD18261489 (2-Amino-4-(trifluoromethyl)-pyrimidin-5-yl)boronic acid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
3
Molar refractivity
41.27
TPSA
92.26

LogP / Solubility

WLOGP
-1.24
MLOGP
-1.09
XLogP3
-1.24
Consensus LogP
-1.19
Log S (ESOL)
-0.59
Class (ESOL)
Very soluble
Log S (Ali)
-0.36
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.09
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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