oxan-4-ylmethanamine hydrochloride

• ChemBase ID: 23993
• Molecular Formular: C6H14ClNO
• Molecular Mass: 151.63446
• Monoisotopic Mass: 151.07639175
• SMILES: C1(CCOCC1)CN.Cl
• Canonical SMILES: NCC1CCOCC1.Cl
• InChI: InChI=1S/C6H13NO.ClH/c7-5-6-1-3-8-4-2-6;/h6H,1-5,7H2;1H
• InChIKey: UZQOFHCSTMZYRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxan-4-ylmethanamine hydrochloride; (oxan-4-yl)methanamine hydrochloride
• IUPAC Traditional name: oxan-4-ylmethanamine hydrochloride
• Synonyms: 4-(Aminomethyl)tetrahydro-2H-pyran hydrochloride 98%; C-(Tetrahydro-pyran-4-yl)-methylamine hydrochloride; 4-AMinoMethyltetrahydropyran hydrochloride

Database IDs

• CAS Number: 130290-79-8; 389621-78-7
• MDL Number: MFCD03411928
• PubChem SID: 160987300
• PubChem CID: 44118690

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2278585
• LogD (pH = 7.4): -2.8138971
• Log P: -0.20367202
• Molar Refractivity: 33.2123 cm^3
• Polarizability: 13.269628 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-185°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%