(5S)-8-iodo-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol hydrochloride

• ChemBase ID: 157386
• Molecular Formular: C17H19ClINO
• Molecular Mass: 415.69633
• Monoisotopic Mass: 415.01998991
• SMILES: CN1CCc2cc(c(cc2[C@@H](C1)c1ccccc1)O)I.Cl
• Canonical SMILES: CN1CCc2c([C@@H](C1)c1ccccc1)cc(c(c2)I)O.Cl
• InChI: InChI=1S/C17H18INO.ClH/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12;/h2-6,9-10,15,20H,7-8,11H2,1H3;1H/t15-;/m0./s1
• InChIKey: DFQHTWDGSWQAGQ-RSAXXLAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-8-iodo-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol hydrochloride
• IUPAC Traditional name: (5S)-8-iodo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol hydrochloride
• Synonyms: S(-)-IHMB; S(-)-SCH-23388, Iodo analog hydrochloride; S(-)-SCH-23388，碘代类似物 盐酸盐

Database IDs

• MDL Number: MFCD00069349
• PubChem SID: 162251523
• PubChem CID: 71312464

CALCULATED PROPERTIES

• Acid pKa: 8.758734
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0948148
• LogD (pH = 7.4): 3.7815373
• Log P: 4.0325193
• Molar Refractivity: 92.5753 cm^3
• Polarizability: 35.355106 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble
• Apperance: white solid

Safety Information

• Storage Condition: protect from light
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C17H18INO · HCl

DETAILS

Sigma Aldrich - S121

Biochem/physiol Actions
Less active enantiomer of R(+)-SCH-23390 iodo analog.