(2S)-2-amino-3-(1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 157780
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: c1cnn(c1)C[C@@H](C(=O)O)N
• Canonical SMILES: OC(=O)[C@H](Cn1cccn1)N
• InChI: InChI=1S/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)/t5-/m0/s1
• InChIKey: PIGOPELHGLPKLL-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(pyrazol-1-yl)-L-alanine
• Synonyms: 3-(1-Pyrazolyl)-L-alanine; (S)-2-Amino-3-(1-pyrazolyl)propionic acid; 3-(1-吡唑基)-L-丙氨酸; (S)-2-氨基-3-(1-吡唑基)丙酸

Database IDs

• CAS Number: 2734-48-7
• MDL Number: MFCD03791063
• Beilstein Number: 83142
• PubChem SID: 162251917; 24845996
• PubChem CID: 151491

CALCULATED PROPERTIES

• Acid pKa: 1.1762016
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9684958
• LogD (pH = 7.4): -2.9824398
• Log P: -2.9686384
• Molar Refractivity: 48.7411 cm^3
• Polarizability: 14.769498 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (HPLC)
• Grade: produced by Wacker
• Optical Purity: ee: >99% (due to stereospecific enzymatic synthesis)
• Empirical Formula (Hill Notation): C6H9N3O2