1'-methyl-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-4-amine hydrochloride

• ChemBase ID: 242781
• Molecular Formular: C14H21ClN2O
• Molecular Mass: 268.78234
• Monoisotopic Mass: 268.13424098
• SMILES: O1C2(CC(c3c1cccc3)N)CCN(CC2)C.Cl
• Canonical SMILES: CN1CCC2(CC1)CC(N)c1c(O2)cccc1.Cl
• InChI: InChI=1S/C14H20N2O.ClH/c1-16-8-6-14(7-9-16)10-12(15)11-4-2-3-5-13(11)17-14;/h2-5,12H,6-10,15H2,1H3;1H
• InChIKey: NNVNAJGCZFCILW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-methyl-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-4-amine hydrochloride
• IUPAC Traditional name: 1'-methyl-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-4-amine hydrochloride
• Synonyms: 1'-methyl-3,4-dihydrospiro[chromene-2,4'-piperidin]-4-amine hydrochloride

Database IDs

• CAS Number: 70505-90-7
• MDL Number: MFCD08445275
• PubChem SID: 164298691
• PubChem CID: 43810428

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.774483
• LogD (pH = 7.4): -1.8148248
• Log P: 0.8401197
• Molar Refractivity: 68.9019 cm^3
• Polarizability: 27.34215 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Hydrophobicity(logP): 0.976

Product Information

• Purity: 95%
• Salt Data: HCl