(tert-butylcarbamoyl)formic acid

• ChemBase ID: 37668
• Molecular Formular: C6H11NO3
• Molecular Mass: 145.15644
• Monoisotopic Mass: 145.07389322
• SMILES: C(=O)(C(=O)O)NC(C)(C)C
• Canonical SMILES: O=C(C(=O)O)NC(C)(C)C
• InChI: InChI=1S/C6H11NO3/c1-6(2,3)7-4(8)5(9)10/h1-3H3,(H,7,8)(H,9,10)
• InChIKey: BPCATNGVUSFCNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (tert-butylcarbamoyl)formic acid
• IUPAC Traditional name: (tert-butylcarbamoyl)formic acid
• Synonyms: (tert-Butylamino)(oxo)acetic acid; (tert-Butylamino)(oxo)acetic acid

Database IDs

• CAS Number: 169772-25-2
• MDL Number: MFCD02625536
• PubChem SID: 161000975
• PubChem CID: 5187990

CALCULATED PROPERTIES

• Acid pKa: 3.2721293
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0145023
• LogD (pH = 7.4): -3.2274597
• Log P: 0.20694153
• Molar Refractivity: 34.9631 cm^3
• Polarizability: 13.605074 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C6H11NO3

DETAILS

Sigma Aldrich - CBR00207

Other Notes
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Legal Information
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