1,4-dioxan-2-ylmethanamine hydrochloride

• ChemBase ID: 270549
• Molecular Formular: C5H12ClNO2
• Molecular Mass: 153.60728
• Monoisotopic Mass: 153.05565631
• SMILES: O1C(COCC1)CN.Cl
• Canonical SMILES: NCC1COCCO1.Cl
• InChI: InChI=1S/C5H11NO2.ClH/c6-3-5-4-7-1-2-8-5;/h5H,1-4,6H2;1H
• InChIKey: LPQNAKGJOGYMDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dioxan-2-ylmethanamine hydrochloride; (1,4-dioxan-2-yl)methanamine hydrochloride
• IUPAC Traditional name: 1,4-dioxan-2-ylmethanamine hydrochloride
• Synonyms: (1,4-dioxan-2-ylmethyl)amine hydrochloride; 1,4-dioxan-2-ylmethanamine hydrochloride; C-[1,4]Dioxan-2-yl-methylamine hydrochloride

Database IDs

• CAS Number: 1185156-19-7
• MDL Number: MFCD06739050
• PubChem SID: 164326459
• PubChem CID: 45595364

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.8104196
• LogD (pH = 7.4): -2.807789
• Log P: -0.83116776
• Molar Refractivity: 29.707 cm^3
• Polarizability: 12.143482 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): -1.005

Product Information

• Purity: 95%; 96%; 98%