Home > Compound List > Compound details
3816-62-4 molecular structure
click picture or here to close

methyl 2-amino-5-nitrobenzoate

ChemBase ID: 81449
Molecular Formular: C8H8N2O4
Molecular Mass: 196.16012
Monoisotopic Mass: 196.04840675
SMILES and InChIs

SMILES:
O(C(=O)c1c(ccc(c1)[N+](=O)[O-])N)C
Canonical SMILES:
COC(=O)c1cc(ccc1N)[N+](=O)[O-]
InChI:
InChI=1S/C8H8N2O4/c1-14-8(11)6-4-5(10(12)13)2-3-7(6)9/h2-4H,9H2,1H3
InChIKey:
VOQBLPBLKSXCDB-UHFFFAOYSA-N

Cite this record

CBID:81449 http://www.chembase.cn/molecule-81449.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-amino-5-nitrobenzoate
IUPAC Traditional name
methyl 2-amino-5-nitrobenzoate
Synonyms
2-(Methoxycarbonyl)-4-nitroaniline
Methyl 2-amino-5-nitrobenzoate
CAS Number
3816-62-4
MDL Number
MFCD00278157
PubChem SID
162068568
PubChem CID
2777346

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 95.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 15.398658 
H Acceptors H Donor
LogD (pH = 5.5) 1.7377806  LogD (pH = 7.4) 1.737781 
Log P 1.737781  Molar Refractivity 49.1042 cm3
Polarizability 17.873337 Å3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
163 - 165°C expand Show data source
Hydrophobicity(logP)
2.004 expand Show data source
Storage Warning
Harmful expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

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