1-(aminomethyl)-1,2,3,4-tetrahydronaphthalen-1-ol

• ChemBase ID: 272562
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: c12C(O)(CN)CCCc1cccc2
• Canonical SMILES: NCC1(O)CCCc2c1cccc2
• InChI: InChI=1S/C11H15NO/c12-8-11(13)7-3-5-9-4-1-2-6-10(9)11/h1-2,4,6,13H,3,5,7-8,12H2
• InChIKey: JPSHSGBMKXSDOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(aminomethyl)-1,2,3,4-tetrahydronaphthalen-1-ol
• IUPAC Traditional name: 1-(aminomethyl)-3,4-dihydro-2H-naphthalen-1-ol
• Synonyms: 1-(aminomethyl)-1,2,3,4-tetrahydronaphthalen-1-ol; 1-AMINOMETHYL-1,2,3,4-TETRAHYDRO-NAPHTHALEN-1-OL

Database IDs

• CAS Number: 50361-60-9
• MDL Number: MFCD02179235
• PubChem SID: 164328472
• PubChem CID: 12914859

CALCULATED PROPERTIES

• Acid pKa: 13.730074
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6238773
• LogD (pH = 7.4): -0.44437307
• Log P: 1.3214738
• Molar Refractivity: 52.8951 cm^3
• Polarizability: 20.880156 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.458

Product Information

• Purity: 95%; 98%