3,5-dimethyl-1H-pyrazole-1-carboximidamide; nitric acid

• ChemBase ID: 82709
• Molecular Formular: C6H11N5O3
• Molecular Mass: 201.18324
• Monoisotopic Mass: 201.08618924
• SMILES: n1(C(=N)N)nc(C)cc1C.[N+](=O)([O-])O
• Canonical SMILES: Cc1cc(nn1C(=N)N)C.[O-][N+](=O)O
• InChI: InChI=1S/C6H10N4.HNO3/c1-4-3-5(2)10(9-4)6(7)8;2-1(3)4/h3H,1-2H3,(H3,7,8);(H,2,3,4)
• InChIKey: AGYXIUAGBLMBGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1H-pyrazole-1-carboximidamide; nitric acid
• IUPAC Traditional name: 3,5-dimethylpyrazole-1-carboximidamide; nitric acid; 3,5-dimethylpyrazole-1-carboximidamide; acid, nitric
• Synonyms: 3,5-dimethyl-1H-pyrazole-1-carboximidamide nitrate; 1-Amidino-3,5-dimethylpyrazole nitrate; 3,5-Dimethylpyrazole-1-carboxamidine nitrate; 3,5-Dimethyl-1-pyrazolylformaminidium nitrate; 1-Amidino-3,5-dimethylpyrazole nitrate salt; 3,5-Dimethylpyrazole-1-carboxamidine nitrate salt; 3,5-Dimethyl-1-pyrazolylformamidinium nitrate; 3,5-二甲基-1-吡唑硝酸甲脒; 3,5-二甲基吡唑-1-甲脒硝酸盐; 3,5-二甲基吡唑-1-硝酸咪; 1-Amidino-3,5-dimethylpyrazole 硝酸盐; 3,5-二甲基吡唑-1-甲脒 硝酸盐; 3,5-二甲基吡唑-1-硝酸脒

Database IDs

• CAS Number: 38184-47-3
• EC Number: 253-815-0
• MDL Number: MFCD00012715
• Beilstein Number: 3599170
• PubChem SID: 162069828; 24866002; 24893552
• PubChem CID: 198186

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.692648
• LogD (pH = 7.4): -2.6323001
• Log P: -0.27801362
• Molar Refractivity: 60.6426 cm^3
• Polarizability: 14.371986 Å^3
• Polar Surface Area: 67.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-168 °C (dec.)(lit.)

Safety Information

• RTECS: UQ6380000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (NT); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C6H10N4 · HNO3

DETAILS

Sigma Aldrich - D182257

Packaging
25 g in poly bottle
Application
Guanylating reagent for amines.1

Sigma Aldrich - 41545

Other Notes
Modification of amino acids and proteins by formation of guanidino groups from amines1