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CAS 1052714-41-6 5-AMino-2-chloropyriMidine-4-carboxylic acid molecular structure lightbox
CAS RN: 1052714-41-6

5-AMino-2-chloropyriMidine-4-carboxylic acid

  • Product code: SSC-007026
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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 1052714-41-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1052714-41-6 / 5-amino-2-chloropyrimidine-4-carboxylic acid

5-amino-2-chloropyrimidine-4-carboxylic acid | MFCD20040107 | 5-amino-2-chloro-pyrimidine-4-carboxylic acid

Standard CAS: 1052714-41-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1052714-41-6
Multi CAS
No
Molecular Formula
C5H4ClN3O2
Molecular Weight
173.560000
Exact Mass
172.999204
SMILES
C1=C(C(=NC(=N1)Cl)C(=O)O)N
InChI
InChI=1S/C5H4ClN3O2/c6-5-8-1-2(7)3(9-5)4(10)11/h1H,7H2,(H,10,11)
InChIKey
YFZBEXPQXKNNGJ-UHFFFAOYSA-N
Synonyms
5-amino-2-chloropyrimidine-4-carboxylic acid MFCD20040107 5-amino-2-chloro-pyrimidine-4-carboxylic acid 4-Pyrimidinecarboxylicacid,5-amino-2-chloro- SCHEMBL2519365

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
38.41
TPSA
89.1

LogP / Solubility

WLOGP
0.41
MLOGP
0.36
XLogP3
0.9
Consensus LogP
0.56
Log S (ESOL)
-1.51
Class (ESOL)
Soluble
Log S (Ali)
-1.28
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.25
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
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)
-3.49

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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