ethyl 3-amino-1H-pyrazole-4-carboxylate

• ChemBase ID: 32925
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: c1(c(N)n[nH]c1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c[nH]nc1N
• InChI: InChI=1S/C6H9N3O2/c1-2-11-6(10)4-3-8-9-5(4)7/h3H,2H2,1H3,(H3,7,8,9)
• InChIKey: YPXGHKWOJXQLQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-1H-pyrazole-4-carboxylate; ethyl 5-amino-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 3-amino-1H-pyrazole-4-carboxylate; ethyl 3-amino-2H-pyrazole-4-carboxylate
• Synonyms: 3-Amino-4-carbethoxypyrazole; Ethyl 3-aminopyrazole-4-carboxylate; 3-Amino-4-carboethoxy-1H-pyrazole; 3-Amino-1H-pyrazole-4-carboxylic acid ethyl ester; Ethyl 3-amino-1H-pyrazole-4-carboxylate; Allopurinol Related Compound D; Ethyl 3-Amino-4-pyrazolecarboxylate; Ethyl 3-amino-1H-pyrazole-4-carboxylate; 3-Amino-4-(ethoxycarbonyl)-1H-pyrazole; 3-Amino-4-carbethoxy-1H-pyrazole; Ethyl 5-amino-1H-pyrazole-4-carboxylate; 3-氨基-4-乙氧羰基吡唑; 3-氨基-4-吡唑甲酸乙酯; 3-氨基-1H-吡唑-4-羧酸乙酯

Database IDs

• CAS Number: 6994-25-8; 19750-02-8; 1260243-04-6; 103259-35-4
• EC Number: 230-262-3
• MDL Number: MFCD00114562; MFCD00005238
• Beilstein Number: 4964
• PubChem SID: 160996232; 24890871
• PubChem CID: 81472

CALCULATED PROPERTIES

• Acid pKa: 8.428623
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5472223
• LogD (pH = 7.4): 0.5102011
• Log P: 0.5480798
• Molar Refractivity: 40.473 cm^3
• Polarizability: 14.625346 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: 104-107°C; 104-107°C; 105 - 107°C; 105-107 °C(lit.)
• Partition Coefficient: 0.514
• Hydrophobicity(logP): -0.57

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43-50/53
• Safety Statements: 36/37-60-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H410
• GHS Precautionary statements: P273-P280-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C6H9N3O2

DETAILS

Sigma Aldrich - A45009

Packaging
1, 5 g in glass bottle