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Home> Hot Product Listed P   > Propanedioic acid,2-amino-, 1,3-dimethyl ester, hydrochloride (1:1)
13614-98-7 structure

Propanedioic acid,2-amino-, 1,3-dimethyl ester, hydrochloride (1:1)

Iupac Name:(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CAS No.:13614-98-7
Molecular Weight:493.941
Molecular Formula:C6H28CL4N6PT2 (isomer)
Names and Identifiers
Synonyms

1,3-dimethyl 2-aminopropanedioate hydrochloride 2-aminomalonic acid dimethyl ester hydrochloride 2-amino-malonic acid dimethyl ester hydrochloride 2-AminomalonicaciddimethylesterHCl ak-57137 AM008559 aminomalonic acid dimethyl ester hydrochloride Aminomalonic acid dimethyl esterhydrochloride AX8002882 c-07148 cc-26946 DiMethyl 2-aMinoMalonate hydrochloride Dimethyl 2-aminopropane-1,3-dioate hydrochloride dimethyl 2-aminopropanedioate hydrochloride Dimethyl aminomalonate HCl dimethyl aminomalonate hydrochloride DIMETHYL AMINOMALONATE HYDROCHLORIDE, 97 % dimethyl aminomalonate hydrochloride, 97% Malonicacid, amino-, dimethyl ester, hydrochloride (6CI,8CI) mfcd00038880 MOLPORT-003-925-562 nsc522525 nsc-522525 Propanedioic acid, amino-,dimethyl ester, hydrochloride (9CI) QWNDKNJSEWOEDM-UHFFFAOYSA-N SCHEMBL655143 TC-155114 zx-at019172

Inchi
InChI=1S/C23H27N3O7.ClH/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28;/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32);1H/t9-,11-,17-,23-;/m0./s1
InChkey
WTJXVDPDEQKTCV-VQAITOIOSA-N
Canonical Smiles
CN(C)C1C2CC3CC4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C.Cl
Isomers Smiles
CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=O)/C(=C(/N)\
O)/C1=O)O)O)O)N(C)C
Properties
Appearance
light yellow crystals or crystalline powder
Melting Point
205-210ºC(dec)
Boiling Point
491.3°C at 760 mmHg
Vapour
6.33E-28mmHg at 25°C
Flash Point
131.3 °C
Solubility
25MG/ML(2.5%), H2O
HS Code
29413020
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S26;S36
HazardClass
6.1(b)
PackingGroup
III
Transport
3249
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
INTERMEDIATE JOINT INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:493.941g/mol
  • Molecular Formula:C6H28CL4N6PT2
  • Compound Is Canonicalized:True
  • Exact Mass:493.162
  • Monoisotopic Mass:493.162
  • Complexity:971
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:6
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:165A^2
  • Heavy Atom Count:34
  • Defined Atom Stereocenter Count:4
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADceB7OAAEAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBAAAAHgAQCAAADWzBmAQyxoNAAgCI AqVSUAKCAAAhIgAIiAHObMgJJz7KkLOEcAhn4BFJ2Qe+zvCugEABQAAaAADAgAaAADQAAAAAAAAA AA==
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Recommended Suppliers
  • Tel:0086-028-15756684586
  • Fax:0086-028-15756684586
  • Tel:0086-27-59207850
  • Fax:0086-27-59524646
  • Tel:86-571-88938639
  • Fax:86-571-88938652
  • Tel:86-571-85829152
  • Fax:86-571-85829153
  • Tel:86-311-66561638
  • Fax:86-311-66561638
  • Tel:0086-571-86722205
  • Fax:0086-571-86722205
  • Tel:+86-0592-5567629
  • Fax:+86-0592-5567629
  • Tel:86-25-83697070
  • Fax:86-25-83453275
  • Tel:86-571-87396430
  • Fax:86-571-87396431
  • Tel:86-21-61124658
  • Fax:86-21-61294103
 
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