9H-xanthen-9-amine hydrochloride

• ChemBase ID: 267979
• Molecular Formular: C13H12ClNO
• Molecular Mass: 233.69348
• Monoisotopic Mass: 233.06074169
• SMILES: C1(c2c(Oc3c1cccc3)cccc2)N.Cl
• Canonical SMILES: NC1c2ccccc2Oc2c1cccc2.Cl
• InChI: InChI=1S/C13H11NO.ClH/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;/h1-8,13H,14H2;1H
• InChIKey: HZRKQVZTBJFEJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-xanthen-9-amine hydrochloride
• IUPAC Traditional name: 9H-xanthen-9-amine hydrochloride
• Synonyms: 9H-xanthen-9-amine hydrochloride

Database IDs

• MDL Number: MFCD16547697
• PubChem SID: 164323889
• PubChem CID: 47003184

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.22146343
• LogD (pH = 7.4): 1.4173907
• Log P: 2.4102957
• Molar Refractivity: 58.997 cm^3
• Polarizability: 23.318842 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.758

Product Information

• Purity: 95%