2-(4-aminooxan-4-yl)acetic acid

• ChemBase ID: 120242
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: C(C(=O)O)C1(N)CCOCC1
• Canonical SMILES: OC(=O)CC1(N)CCOCC1
• InChI: InChI=1S/C7H13NO3/c8-7(5-6(9)10)1-3-11-4-2-7/h1-5,8H2,(H,9,10)
• InChIKey: QRIAWCUEIMQLGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminooxan-4-yl)acetic acid
• IUPAC Traditional name: (4-aminooxan-4-yl)acetic acid
• Synonyms: 2-(4-aminotetrahydro-2H-pyran-4-yl)acetic acid; (4-aminotetrahydro-2H-pyran-4-yl)acetic acid

Database IDs

• CAS Number: 303037-29-8
• MDL Number: MFCD18375090
• PubChem SID: 162214595
• PubChem CID: 18379269

CALCULATED PROPERTIES

• Acid pKa: 3.919856
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2974072
• LogD (pH = 7.4): -3.2883947
• Log P: -3.2884486
• Molar Refractivity: 39.0679 cm^3
• Polarizability: 15.687127 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds