2-(5-hydroxy-1H-indol-3-yl)acetonitrile

• ChemBase ID: 131380
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: c1cc2c(cc1O)c(c[nH]2)CC#N
• Canonical SMILES: N#CCc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C10H8N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3H2
• InChIKey: SHKJOZJRCTYYNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-hydroxy-1H-indol-3-yl)acetonitrile
• IUPAC Traditional name: 2-(5-hydroxy-1H-indol-3-yl)acetonitrile
• Synonyms: 5-Hydroxyindole-3-acetonitrile; 5-羟基吲哚-3-乙腈

Database IDs

• CAS Number: 100929-86-0
• MDL Number: MFCD00056917
• PubChem SID: 162225658
• PubChem CID: 5150617

CALCULATED PROPERTIES

• Acid pKa: 9.549546
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4641012
• LogD (pH = 7.4): 1.4610919
• Log P: 1.4641397
• Molar Refractivity: 49.4123 cm^3
• Polarizability: 19.66535 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter