Dimethyl 5-aminoisophthalate

HCID 66831
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Basic information

CAS
99-27-4
Standard SMILES
COC(=O)c1cc(N)cc(C(=O)OC)c1
InChIKey
DEKPYXUDJRABNK-UHFFFAOYSA-N
Molecular formula
C10H11NO4
Average molar mass
209.2 g/mol
Monoisotopic mass
209.06880783

Names & identifiers

Preferred name
Dimethyl 5-aminoisophthalate
IUPAC
dimethyl 5-aminobenzene-1,3-dicarboxylate
English name
Dimethyl 5-aminoisophthalate
Molecular formula
C10H11NO4
Molecular weight
209.2

Names & synonyms

Dimethyl 5-aminoisophthalate99-27-43,5-Dicarbomethoxyaniline5-Aminoisophthalic acid dimethyl ester1,3-Benzenedicarboxylic acid, 5-amino-, dimethyl esterIsophthalic acid, 5-amino-, dimethyl esterEINECS 202-743-8NSC 34721DTXSID20591901,3-Benzenedicarboxylic acid, 5-amino-, 1,3-dimethyl esterRefChem:588229DTXCID3049099
Show more names
5-AIPA-DMELABOTEST-BB LT000807755-AMINO-METHYL ISOPHATHALATEdimethyl-5-amino isopthalate5-AMINO-DIMETHYL ISO-PHTHALATE5-AMINO-DIMETHYL ISOPHATHALATEDIMETHYL 5-AMINOISOPHTHALATE HClDimethyl 5-aminoisophthalate 98%
Isophthalic acid, 5-amino-, dimethyl ester (8CI)202-743-8Dimethyl 5-aminobenzene-1,3-dicarboxylate1,3-dimethyl 5-aminobenzene-1,3-dicarboxylateMFCD000084355-amino-isophthalic acid dimethyl esterNSC-347215-Aminoisophthalic acid, dimethyl ester

Database identifiers

CAS
99-27-4
PubChem CID
66831
DTXSID
DTXSID2059190
ChEMBL
CHEMBL4990241
UNII
BCC9926NAM
EC Number
202-743-8
Nikkaji
J76.331D

Properties

Computed structural properties

XLogP
0.9
Topological polar surface area
78.6 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
5
Rotatable bonds
4
Heavy atoms
15

Physicochemical properties

Melting point
178 · 178-181 °C (lit.)
Boiling point
178 · 178-180 °C
Density
1.248 · 1.248±0.06 g/cm3(Predicted)
storage temp.
2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility
Soluble in Chloroform.
pka
2.31 · 2.31±0.10(Predicted)

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 4.2% (2 of 48) of reports.

Warning

H315 (95.8%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (95.8%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
tsca
TSCA listed
hs_code
29224999
risk_code
36/37/38
Signal word
Warning

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1,3-Benzenedicarboxylic acid, 5-amino-, 1,3-dimethyl ester: ACTIVE
Applications · 1 item

UsesDimethyl 5-aminoisophthalate is a important organic intermediate. It can be used in agrochemical, pharmaceutical and dyestuff field. Hexagonal assembly of double helices of luminescent calcium 5-aminoisophthalate coordination polymer leaves enough room for the formation of loosely held water pipes, which could be dehydrated at very low temperatures.

Upstream & downstream products

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Related reactions

45 records
New reaction record

Compound notes

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