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874882-72-1 molecular structure
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(2E)-but-2-enedioic acid; bis(4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-1H-indole-2-carbonitrile)

ChemBase ID: 131791
Molecular Formular: C36H46N6O8
Molecular Mass: 690.78584
Monoisotopic Mass: 690.33771246
SMILES and InChIs

SMILES:
CC(C)(C)NC[C@@H](COc1cccc2c1cc([nH]2)C#N)O.CC(C)(C)NC[C@@H](COc1cccc2c1cc([nH]2)C#N)O.C(=C\C(=O)O)/C(=O)O
Canonical SMILES:
OC(=O)/C=C/C(=O)O.N#Cc1[nH]c2c(c1)c(OC[C@H](CNC(C)(C)C)O)ccc2.N#Cc1[nH]c2c(c1)c(OC[C@H](CNC(C)(C)C)O)ccc2
InChI:
InChI=1S/2C16H21N3O2.C4H4O4/c2*1-16(2,3)18-9-12(20)10-21-15-6-4-5-14-13(15)7-11(8-17)19-14;5-3(6)1-2-4(7)8/h2*4-7,12,18-20H,9-10H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*12-;/m00./s1
InChIKey:
ZSBITJKBOWVCCI-SODPCTSLSA-N

Cite this record

CBID:131791 http://www.chembase.cn/molecule-131791.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-but-2-enedioic acid; bis(4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-1H-indole-2-carbonitrile)
IUPAC Traditional name
bis(4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-1H-indole-2-carbonitrile); fumaric acid
Synonyms
4-[3-[(1,1-Dimethylethyl)amino]-2-hydroxypropoxy]-1H-indole-2-carbonitrile hemifumarate salt
S(-)-Cyanopindolol hemifumarate salt
CAS Number
874882-72-1
PubChem SID
162226068
24892321
PubChem CID
71308473

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
C238 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308473 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.722954  H Acceptors
H Donor LogD (pH = 5.5) -1.4526042 
LogD (pH = 7.4) -0.55872244  Log P 1.7496551 
Molar Refractivity 81.6993 cm3 Polarizability 33.093365 Å3
Polar Surface Area 81.07 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: >10 mg/mL expand Show data source
Apperance
white to off-white solid expand Show data source
Optical Rotation
[α]20/D -13.0°, c = 0.215 in methanol(lit.) expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C238 external link
Biochem/physiol Actions
5-HT1A/1B serotonin receptor antagonist; β3-adrenoceptor antagonist.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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