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Molecule
(2-Aminopyrimidin-5-Yl)Boronic Acid
CAS: 936250-22-5 · C4H6BN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 936250-22-5
- Molecular Formula
- C4H6BN3O2
- Molecular Mass
- 138.92299999999997 g/mol
Identifiers
CAS Registry Number
936250-22-5
SMILES
N=c1ncc(B(O)O)c[nH]1
InChI Key
CGHYQZASLKERLV-UHFFFAOYSA-N
InChI
InChI=1S/C4H6BN3O2/c6-4-7-1-3(2-8-4)5(9)10/h1-2,9-10H,(H2,6,7,8)
Names and Synonyms
- (2-Aminopyrimidin-5-Yl)Boronic Acid Synonym
- Boronic acid, B-(2-amino-5-pyrimidinyl)- Synonym
- 2-Aminopyrimidine-5-boronic acid Synonym
- B-(2-Amino-5-pyrimidinyl)boronic acid Synonym
- (2-Aminopyrimidin-5-yl)boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | OB(O)C1=CN=C(N=C1)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H6BN3O2/c6-4-7-1-3(2-8-4)5(9)10/h1-2,9-10H,(H2,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=CGHYQZASLKERLV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | (2-Aminopyrimidin-5-yl)boronic acid | CAS Common Chemistry |
| Molecular Mass | 138.92299999999997 g/mol | RDKit |
| 139.055306832 g/mol | RDKit | |
| 138.923 g/mol | RDKit | |
| 138.921 g/mol | chempirical lib | |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.99000000000001 Ų | RDKit |
| 92.99 Ų | RDKit | |
| LogP | -2.43103 | RDKit |
| -2.431 | RDKit | |
| Molar Refractivity | 34.267999999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 138.92 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 138.92 g/mol. Edit any field — others recompute live.
