2-[(4-hydroxyphenyl)methylidene]propanedinitrile

• ChemBase ID: 82117
• Molecular Formular: C10H6N2O
• Molecular Mass: 170.16744
• Monoisotopic Mass: 170.04801282
• SMILES: N#CC(=Cc1ccc(cc1)O)C#N
• Canonical SMILES: N#CC(=Cc1ccc(cc1)O)C#N
• InChI: InChI=1S/C10H6N2O/c11-6-9(7-12)5-8-1-3-10(13)4-2-8/h1-5,13H
• InChIKey: FNCOVSWSZZVFBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-hydroxyphenyl)methylidene]propanedinitrile
• IUPAC Traditional name: tyrphostin 8
• Synonyms: (4-Hydroxybenzylidene)malonitrile; 2-(Hydroxybenzylidine)propanedinitrile; 2-Hydroxybenzalmalononitrile; 4-Hydroxybenzylidenemalononitrile; 2-[(4-hydroxyphenyl)methylidene]propanedinitrile; TYRPHOSTIN A8; 4-羟基苯亚甲基丙二腈

Database IDs

• CAS Number: 3785-90-8
• EC Number: 223-253-0
• MDL Number: MFCD00020189
• Beilstein Number: 2209079
• PubChem SID: 162069236; 24890189
• PubChem CID: 92970

CALCULATED PROPERTIES

• Acid pKa: 7.5372906
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8650517
• LogD (pH = 7.4): 1.6331195
• Log P: 1.8689951
• Molar Refractivity: 49.0737 cm^3
• Polarizability: 17.809284 Å^3
• Polar Surface Area: 67.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: ethanol: soluble20 mg/mL, clear
• Melting Point: 186-189 °C; 187-190°C; 187-190°C; 188 - 190°C; 188-190°C
• Hydrophobicity(logP): 0.765

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Toxic
• RTECS: OO4200000
• European Hazard Symbols: Toxic (T); X
• UN Number: 2811; UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38; 25
• Safety Statements: 26-36/37; 45
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (HPLC); 95%; 98%
• Grade: matrix substance for MALDI-MS
• Cation Traces: Ba: ≤5 mg/kg; Ca: ≤10 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: <5 mg/kg; Fe: ≤20 mg/kg; K: ≤50 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤50 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• Analyte suitability: polymers
• abs.: absorption/337 nm ≥2000 (mol. absorption)
• Empirical Formula (Hill Notation): C10H6N2O

DETAILS

MP Biomedicals - 02199006

Inhibitor of transducin GTPase activity.

REFERENCES

• Wolbring, et al., J. Biol. Chem. , 269 : 22470, (1994).