acetic acid; oxan-4-amine

• ChemBase ID: 74666
• Molecular Formular: C7H15NO3
• Molecular Mass: 161.1989
• Monoisotopic Mass: 161.10519335
• SMILES: O1CCC(N)CC1.O=C(C)O
• Canonical SMILES: NC1CCOCC1.CC(=O)O
• InChI: InChI=1S/C5H11NO.C2H4O2/c6-5-1-3-7-4-2-5;1-2(3)4/h5H,1-4,6H2;1H3,(H,3,4)
• InChIKey: PFDSOUIEDDDQES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acetic acid; oxan-4-amine
• IUPAC Traditional name: acetic acid; oxan-4-amine
• Synonyms: Tetrahydro-2H-pyran-4-amine acetate; 4-Aminotetrahydro-2H-pyran acetate 98%

Database IDs

• CAS Number: 1005498-91-8
• MDL Number: MFCD08445669
• PubChem SID: 162039585
• PubChem CID: 44118770

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.690344
• LogD (pH = 7.4): -3.336105
• Log P: -0.6642728
• Molar Refractivity: 28.3943 cm^3
• Polarizability: 11.428371 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-140°C

Safety Information

• Storage Warning: Flammable/Irritant