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688357-19-9 molecular structure
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methyl 4-chloro-1H-pyrrolo[3,2-c]pyridine-2-carboxylate

ChemBase ID: 43626
Molecular Formular: C9H7ClN2O2
Molecular Mass: 210.61708
Monoisotopic Mass: 210.01960515
SMILES and InChIs

SMILES:
c12cc([nH]c1ccnc2Cl)C(=O)OC
Canonical SMILES:
COC(=O)c1cc2c([nH]1)ccnc2Cl
InChI:
InChI=1S/C9H7ClN2O2/c1-14-9(13)7-4-5-6(12-7)2-3-11-8(5)10/h2-4,12H,1H3
InChIKey:
NFEOJQQNFBVATP-UHFFFAOYSA-N

Cite this record

CBID:43626 http://www.chembase.cn/molecule-43626.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-chloro-1H-pyrrolo[3,2-c]pyridine-2-carboxylate
IUPAC Traditional name
methyl 4-chloro-1H-pyrrolo[3,2-c]pyridine-2-carboxylate
Synonyms
Methyl 4-chloro-1H-pyrrolo[3,2-c]pyridine-2-carboxylate
METHYL 4-CHLORO-5-AZAINDOLE-2-CARBOXYLATE
CAS Number
688357-19-9
MDL Number
MFCD09870065
PubChem SID
162048389
PubChem CID
26599236

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.650976  H Acceptors
H Donor LogD (pH = 5.5) 1.5888424 
LogD (pH = 7.4) 1.581137  Log P 1.6020353 
Molar Refractivity 52.7565 cm3 Polarizability 21.027418 Å3
Polar Surface Area 54.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
224 - 225 °C expand Show data source
224-225°C expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
>97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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