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Home> Hot Product Listed B   > BAS 09525011
119413-54-6 structure

BAS 09525011

CAS No.:119413-54-6
Molecular Weight:457.911
Molecular Formula:C12H16N2O2 (isomer)
Names and Identifiers
Synonyms

2-(4,6-dimethyl-pyrimidin-2-ylamino)-ethanol 2-[(4,6-dimethyl-2-pyrimidinyl)amino]ethanol 2-[(4,6-dimethylpyrimidin-2-yl)amino]ethanol AC1LV4SK AKOS000265309 BAS 09525011 CHEMBL1624086 CHEMDIV2_008550 ethanol, 2-[(4,6-dimethyl-2-pyrimidinyl)amino]- EU-0066624 HMS1393N01 MCULE-2379283528 MOLPORT-002-014-945 OPREA1_420111 SCHEMBL13034405 ST50286681 STK019685 ZINC01917464

Inchi
InChI=1S/C23H23N3O5.ClH/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20;/h5-8,27,30H,4,9-11H2,1-3H3;1H/t23-;/m0./s1
InChkey
DGHHQBMTXTWTJV-BQAIUKQQSA-N
Canonical Smiles
CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=C(C5=C4)CN(C)C)O)O.Cl
Isomers Smiles
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=C(C5=C4)CN(C)C)O)O.Cl
Properties
Melting Point
213-218℃
Vapour
8.13E-26mmHg at 25°C
Refractive Index
1.733
HS Code
29420000
Safety and Handling
Risk Statements
R25
Safety Statements
26-36/37/39-45
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 119413-54-6 EC: BAS 09525011 ·ECHA C&L Inventory for CAS: CAS: 119413-54-6 EC: BAS 09525011
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Germ cell mutagenicity, Category 1B

Carcinogenicity, Category 2

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H340 May cause genetic defects

H351 Suspected of causing cancer

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

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

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

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:457.911g/mol
  • Molecular Formula:C12H16N2O2
  • Compound Is Canonicalized:True
  • Exact Mass:457.14
  • Monoisotopic Mass:457.14
  • Complexity:867
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:103A^2
  • Heavy Atom Count:32
  • Defined Atom Stereocenter Count:1
  • 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: AAADceB7OAAEAAAAAAAAAAAAAAAAAWAAAAA8QIEAAAAAAFix8AAAHgAACAAADEzhngYyzvMIFgCo AyXyXAKCgCAhIiAImCF+bNgJZvbC8ZOWcAhm5hHL+QewwPAOgEABQAAaAAAAgAKAADQAAAAAAAAA AA==
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