5-amino-5,6,7,8-tetrahydronaphthalene-2-carbonitrile hydrochloride

• ChemBase ID: 284384
• Molecular Formular: C11H13ClN2
• Molecular Mass: 208.68732
• Monoisotopic Mass: 208.07672611
• SMILES: c12c(cc(C#N)cc1)CCCC2N.Cl
• Canonical SMILES: N#Cc1ccc2c(c1)CCCC2N.Cl
• InChI: InChI=1S/C11H12N2.ClH/c12-7-8-4-5-10-9(6-8)2-1-3-11(10)13;/h4-6,11H,1-3,13H2;1H
• InChIKey: DTVGTFOEOYKYJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-5,6,7,8-tetrahydronaphthalene-2-carbonitrile hydrochloride
• IUPAC Traditional name: 5-amino-5,6,7,8-tetrahydronaphthalene-2-carbonitrile hydrochloride
• Synonyms: 5-amino-5,6,7,8-tetrahydronaphthalene-2-carbonitrile hydrochloride

Database IDs

• MDL Number: MFCD20502138
• PubChem SID: 180669915
• PubChem CID: 54595962

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0583792
• LogD (pH = 7.4): -0.2558378
• Log P: 1.9439033
• Molar Refractivity: 52.4348 cm^3
• Polarizability: 20.257149 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257 - 259°C
• Hydrophobicity(logP): 1.5

Product Information

• Purity: 95%