3-aminooxetane-3-carboxylic acid

• ChemBase ID: 61720
• Molecular Formular: C4H7NO3
• Molecular Mass: 117.10328
• Monoisotopic Mass: 117.04259309
• SMILES: O1CC(C1)(C(=O)O)N
• Canonical SMILES: OC(=O)C1(N)COC1
• InChI: InChI=1S/C4H7NO3/c5-4(3(6)7)1-8-2-4/h1-2,5H2,(H,6,7)
• InChIKey: LXRNYRAHXDUNKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminooxetane-3-carboxylic acid
• IUPAC Traditional name: 3-aminooxetane-3-carboxylic acid
• Synonyms: 3-Aminooxetane-3-carboxylic acid; 3-Aminooxetane-3-carboxylic acid

Database IDs

• CAS Number: 138650-24-5
• MDL Number: MFCD11035888; MFCD12547198
• PubChem SID: 162027461
• PubChem CID: 15024256

CALCULATED PROPERTIES

• Acid pKa: 1.8258787
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3382037
• LogD (pH = 7.4): -3.4080374
• Log P: -3.3377006
• Molar Refractivity: 24.7879 cm^3
• Polarizability: 10.240955 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205-210 °C; 205-210°C

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36; 22-36/37/38
• Safety Statements: 26; 26-26/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H319
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P305 + P351 + P338

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C4H7NO3

DETAILS

Sigma Aldrich - 733091

Packaging
100 mg in glass bottle