(1R)-1-[(4-methoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline

• ChemBase ID: 147619
• Molecular Formular: C17H23NO
• Molecular Mass: 257.37062
• Monoisotopic Mass: 257.17796436
• SMILES: COc1ccc(cc1)C[C@@H]1C2=C(CCCC2)CCN1
• Canonical SMILES: COc1ccc(cc1)C[C@H]1NCCC2=C1CCCC2
• InChI: InChI=1S/C17H23NO/c1-19-15-8-6-13(7-9-15)12-17-16-5-3-2-4-14(16)10-11-18-17/h6-9,17-18H,2-5,10-12H2,1H3/t17-/m1/s1
• InChIKey: NPEVCJZMQGZNET-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-[(4-methoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline
• IUPAC Traditional name: (1R)-1-[(4-methoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline
• Synonyms: (R)-(+)-1-(4-Methoxybenzyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline; (R)-(+)-1-(4-甲氧基苄基)-1,2,3,4,5,6,7,8-八氢异喹啉

Database IDs

• CAS Number: 30356-08-2
• EC Number: 250-145-0
• MDL Number: MFCD03093957
• PubChem SID: 24878376; 162241806
• PubChem CID: 10125304

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.07012836
• LogD (pH = 7.4): 0.90073353
• Log P: 3.2788374
• Molar Refractivity: 79.2628 cm^3
• Polarizability: 31.045656 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.108 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.565(lit.)
• Optical Rotation: [α]20/D +152°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C17H23NO

DETAILS

Sigma Aldrich - 539007

Packaging
1 g in glass bottle