8-(aminomethyl)-1,4-dioxaspiro[4.5]decan-8-ol hydrochloride

• ChemBase ID: 268369
• Molecular Formular: C9H18ClNO3
• Molecular Mass: 223.69712
• Monoisotopic Mass: 223.09752112
• SMILES: C12(OCCO1)CCC(CC2)(O)CN.Cl
• Canonical SMILES: NCC1(O)CCC2(CC1)OCCO2.Cl
• InChI: InChI=1S/C9H17NO3.ClH/c10-7-8(11)1-3-9(4-2-8)12-5-6-13-9;/h11H,1-7,10H2;1H
• InChIKey: AQVNNFZMTFDHMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(aminomethyl)-1,4-dioxaspiro[4.5]decan-8-ol hydrochloride
• IUPAC Traditional name: 8-(aminomethyl)-1,4-dioxaspiro[4.5]decan-8-ol hydrochloride
• Synonyms: 8-(aminomethyl)-1,4-dioxaspiro[4.5]decan-8-ol hydrochloride

Database IDs

• MDL Number: MFCD16622099
• PubChem SID: 164324279
• PubChem CID: 47003298

CALCULATED PROPERTIES

• Acid pKa: 14.410343
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5120819
• LogD (pH = 7.4): -2.6895704
• Log P: -0.51159906
• Molar Refractivity: 48.0059 cm^3
• Polarizability: 19.41247 Å^3
• Polar Surface Area: 64.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): -0.735

Product Information

• Purity: 95%