5-iodo-2,3-dihydro-1H-inden-2-amine hydrate hydrochloride

• ChemBase ID: 293324
• Molecular Formular: C9H13ClINO
• Molecular Mass: 313.56309
• Monoisotopic Mass: 312.97303972
• SMILES: NC1Cc2c(cc(I)cc2)C1.Cl.O
• Canonical SMILES: NC1Cc2c(C1)cc(cc2)I.O.Cl
• InChI: InChI=1S/C9H10IN.ClH.H2O/c10-8-2-1-6-4-9(11)5-7(6)3-8;;/h1-3,9H,4-5,11H2;1H;1H2
• InChIKey: JVOVNYUUWYMBSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-2,3-dihydro-1H-inden-2-amine hydrate hydrochloride
• IUPAC Traditional name: 5-iai hydrate hydrochloride
• Synonyms: 5-Iodo-2,3-dihydro-1H-inden-2-amine hydrochloride hydrate

Database IDs

• PubChem SID: 180678855
• PubChem CID: 71710955

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.60041255
• LogD (pH = 7.4): -0.0089690685
• Log P: 2.4162755
• Molar Refractivity: 55.6287 cm^3
• Polarizability: 21.557499 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%