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429689-24-7 molecular structure
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(3S)-3-(1-methyl-1H-indol-3-yl)butanenitrile

ChemBase ID: 139411
Molecular Formular: C13H14N2
Molecular Mass: 198.26366
Monoisotopic Mass: 198.11569846
SMILES and InChIs

SMILES:
C[C@@H](CC#N)c1cn(c2c1cccc2)C
Canonical SMILES:
N#CC[C@@H](c1cn(c2c1cccc2)C)C
InChI:
InChI=1S/C13H14N2/c1-10(7-8-14)12-9-15(2)13-6-4-3-5-11(12)13/h3-6,9-10H,7H2,1-2H3/t10-/m0/s1
InChIKey:
JWGJENJOKQETPV-JTQLQIEISA-N

Cite this record

CBID:139411 http://www.chembase.cn/molecule-139411.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-(1-methyl-1H-indol-3-yl)butanenitrile
IUPAC Traditional name
(3S)-3-(1-methylindol-3-yl)butanenitrile
Synonyms
(3S)-(-)-3-(1-Methyl-1H-indol-3-yl)butanenitrile
(3S)-(-)-3-(1-甲基-1H-吲哚-3-基)丁腈
CAS Number
429689-24-7
MDL Number
MFCD04974100
PubChem SID
162233659
24881357
PubChem CID
16217431

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
591785 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217431 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7229688  LogD (pH = 7.4) 2.7229688 
Log P 2.7229688  Molar Refractivity 61.4777 cm3
Polarizability 24.568708 Å3 Polar Surface Area 28.72 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
107-110 °C(lit.) expand Show data source
Optical Rotation
[α]20/D -53°, c = 1% in chloroform expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
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
Risk Statements
25-41-42/43 expand Show data source
Safety Statements
22-26-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300-H318-H334 expand Show data source
GHS Precautionary statements
P261-P264-P280-P301 + P310-P305 + P351 + P338-P342 + P311 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
Purity
98% expand Show data source
Optical Purity
ee: 99% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C13H14N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 591785 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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