(1S)-1-(naphthalen-1-yl)ethan-1-ol

• ChemBase ID: 69950
• Molecular Formular: C12H12O
• Molecular Mass: 172.22308
• Monoisotopic Mass: 172.088815
• SMILES: [C@H](C)(c1cccc2ccccc12)O
• Canonical SMILES: C[C@@H](c1cccc2c1cccc2)O
• InChI: InChI=1S/C12H12O/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h2-9,13H,1H3/t9-/m0/s1
• InChIKey: CDRQOYRPWJULJN-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(naphthalen-1-yl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(naphthalen-1-yl)ethanol
• Synonyms: (S)-(-)-α-Methyl-1-naphthalenemethanol; (S)-(-)-1-(1-Naphthyl)ethanol; (S)-(-)-alpha-Methyl-1-naphthalenemethanol; (S)-(-)-1-(1-Naphthyl)ethanol; (S)-(-)-α-Methyl-1-naphthalenemethanol; (S)-(-)-1-(1-Naphtyl)ethanol; (S)-(-)-α-甲基-1-萘甲醇; (S)-(-)-1-(1-萘基)乙醇; (S)-(-)-1-(1-萘基)乙醇; (S)-(-)-α-甲基-1-萘甲醇

Database IDs

• CAS Number: 15914-84-8
• MDL Number: MFCD00077831
• Beilstein Number: 2045009
• PubChem SID: 162035675; 24863027
• PubChem CID: 6976566

CALCULATED PROPERTIES

• Acid pKa: 14.899234
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6119478
• LogD (pH = 7.4): 2.6119478
• Log P: 2.6119478
• Molar Refractivity: 53.7429 cm^3
• Polarizability: 22.248968 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-47.5 °C; 47-49 °C(lit.); 47-49°C
• Optical Rotation: [α]20/D -77°, c = 1 in methanol; [α]20/D -78±2°, c = 1% in methanol; -77 (c=1 in methanol)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... UGT2B17(7367), UGT2B7(7364)

Product Information

• Purity: ≥99.0% (sum of enantiomers, GC); 95+%; 97%; 99%
• Grade: puriss.
• Optical Purity: enantiomeric ratio: ≥99:1 (HPLC)
• Linear Formula: C10H7CH(CH3)OH
• Empirical Formula (Hill Notation): C12H12O

DETAILS

Sigma Aldrich - 372323

Packaging
1 g in glass bottle