[1H-indol-2-yl(13C,2H2)methyl][(1R)-1-(naphthalen-1-yl)ethyl]amine hydrochloride

• ChemBase ID: 163553
• Molecular Formular: C21H21ClN2
• Molecular Mass: 337.85049484
• Monoisotopic Mass: 337.1426812
• SMILES: c1c(c2c(cc1)cccc2)[C@H](N[13CH2]c1cc2c([nH]1)cccc2)C.Cl
• Canonical SMILES: C[C@H](c1cccc2c1cccc2)N[13CH2]c1cc2c([nH]1)cccc2.Cl
• InChI: InChI=1S/C21H20N2.ClH/c1-15(19-11-6-9-16-7-2-4-10-20(16)19)22-14-18-13-17-8-3-5-12-21(17)23-18;/h2-13,15,22-23H,14H2,1H3;1H/t15-;/m1./s1/i14+1
• InChIKey: KFILKQPBQZIRST-LEWQUPIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1H-indol-2-yl(^1^3C,^2H₂)methyl][(1R)-1-(naphthalen-1-yl)ethyl]amine hydrochloride
• IUPAC Traditional name: [1H-indol-2-yl(^1^3C,^2H₂)methyl][(1R)-1-(naphthalen-1-yl)ethyl]amine hydrochloride
• Synonyms: N-[(1R)-1-(1-Naphthalenyl)ethyl]-1H-indole-2-(methan-13C,d2)amine Hydrochloride; (R)-2-[[[1-(1-Naphthyl)ethyl]amino]methyl-13C,d2]-1H-indole Hydrochloride; Calindol-13C,d2 Hydrochloride

Database IDs

• CAS Number: 1217828-76-6
• PubChem SID: 162257688
• PubChem CID: 46780154

CALCULATED PROPERTIES

• Acid pKa: 15.665526
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.5963048
• LogD (pH = 7.4): 2.9834266
• Log P: 4.6808825
• Molar Refractivity: 95.7516 cm^3
• Polarizability: 39.99582 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Light Tan Solid
• Melting Point: >198°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C148702

A new labelled calcimimetic acting at the calcium sensing receptor; a positive allosteric modulator of the human Ca2+ receptor, activates an extracellular ligand-binding domain-deleted Rhodopsin-like seven-transmembrane structure in the absence of Ca2+.

REFERENCES

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• Han, G., et al.: J. Biol. Chem., 274, 10008 (1990)
• Palczewski, K., et al.: Science, 289, 739 (1990)
• Nemeth, E., et al.: J. Pharmacol. Exp. Ther., 299, 323 (1990)
• Kew, J., et al.: Pharmacol. Ther., 104,