Home > Compound List > Compound details
141410-06-2 molecular structure
click picture or here to close

methyl (2S)-2,3-dihydro-1H-indole-2-carboxylate

ChemBase ID: 141803
Molecular Formular: C10H11NO2
Molecular Mass: 177.19984
Monoisotopic Mass: 177.0789786
SMILES and InChIs

SMILES:
COC(=O)[C@@H]1Cc2ccccc2N1
Canonical SMILES:
COC(=O)[C@@H]1Cc2c(N1)cccc2
InChI:
InChI=1S/C10H11NO2/c1-13-10(12)9-6-7-4-2-3-5-8(7)11-9/h2-5,9,11H,6H2,1H3/t9-/m0/s1
InChIKey:
URORFKDEPJFPOV-VIFPVBQESA-N

Cite this record

CBID:141803 http://www.chembase.cn/molecule-141803.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S)-2,3-dihydro-1H-indole-2-carboxylate
IUPAC Traditional name
methyl (2S)-2,3-dihydro-1H-indole-2-carboxylate
Synonyms
(S)-2,3-Dihydro-1H-indole-2-carboxylic acid methyl ester
(S)-Indoline-2-carboxylic acid methyl ester
(S)-(+)-Methyl indoline-2-carboxylate
(S)-2,3-二氢-1H-吲哚-2-羧酸甲酯
(S)-吲哚啉-2-羧酸甲酯
(S)-(+)-吲哚啉-2-羧酸甲酯
CAS Number
141410-06-2
MDL Number
MFCD12796094
Beilstein Number
5334940
PubChem SID
162236037
PubChem CID
7020378

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
712884 external link Add to cart Please log in.
Data Source Data ID
PubChem 7020378 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.360226  H Acceptors
H Donor LogD (pH = 5.5) 1.3217326 
LogD (pH = 7.4) 1.3217459  Log P 1.3217461 
Molar Refractivity 50.1604 cm3 Polarizability 18.869806 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Optical Rotation
[α]/D 31.0±1.5°, c = 1 in chloroform expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-50 expand Show data source
Safety Statements
61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H400 expand Show data source
GHS Precautionary statements
P273 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
≥97.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C10H11NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 712884 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle