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3785-90-8 molecular structure
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2-[(4-hydroxyphenyl)methylidene]propanedinitrile

ChemBase ID: 82117
Molecular Formular: C10H6N2O
Molecular Mass: 170.16744
Monoisotopic Mass: 170.04801282
SMILES and InChIs

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

Cite this record

CBID:82117 http://www.chembase.cn/molecule-82117.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
3785-90-8
EC Number
223-253-0
MDL Number
MFCD00020189
Beilstein Number
2209079
PubChem SID
24890189
162069236
PubChem CID
92970

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.5372906  H Acceptors
H Donor LogD (pH = 5.5) 1.8650517 
LogD (pH = 7.4) 1.6331195  Log P 1.8689951 
Molar Refractivity 49.0737 cm3 Polarizability 17.809284 Å3
Polar Surface Area 67.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
ethanol: soluble20 mg/mL, clear expand Show data source
Melting Point
186-189 °C expand Show data source
187-190°C expand Show data source
187-190°C expand Show data source
188 - 190°C expand Show data source
188-190°C expand Show data source
Hydrophobicity(logP)
0.765 expand Show data source
Storage Condition
2-8°C expand Show data source
Storage Warning
Toxic expand Show data source
RTECS
OO4200000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
X expand Show data source
UN Number
2811 expand Show data source
UN3439 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
25 expand Show data source
Safety Statements
26-36/37 expand Show data source
45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H319 expand Show data source
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥99.0% (HPLC) expand Show data source
95% expand Show data source
98% expand Show data source
Grade
matrix substance for MALDI-MS expand Show data source
Certificate of Analysis
Download expand Show data source
Cation Traces
Ba: ≤5 mg/kg expand Show data source
Ca: ≤10 mg/kg expand Show data source
Cd: ≤5 mg/kg expand Show data source
Co: ≤5 mg/kg expand Show data source
Cr: ≤5 mg/kg expand Show data source
Cu: <5 mg/kg expand Show data source
Fe: ≤20 mg/kg expand Show data source
K: ≤50 mg/kg expand Show data source
Mg: ≤5 mg/kg expand Show data source
Mn: ≤5 mg/kg expand Show data source
Na: ≤50 mg/kg expand Show data source
Ni: ≤5 mg/kg expand Show data source
Pb: ≤5 mg/kg expand Show data source
Zn: ≤5 mg/kg expand Show data source
Analyte suitability
polymers expand Show data source
abs.
absorption/337 nm ≥2000 (mol. absorption) expand Show data source
Empirical Formula (Hill Notation)
C10H6N2O expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02199006 external link
Inhibitor of transducin GTPase activity.

REFERENCES

REFERENCES

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

PATENTS

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INTERNET

INTERNET

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