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T6613518 structure
T6613518 structure

T6613518

Iupac Name:3-(diaminomethylidene)-1,1-dimethylguanidine;hydrochloride
CAS No.:1115-70-4
Molecular Weight:165.62458
1. Names and Identifiers
1.1 Name
T6613518
1.2 Synonyms

3-(1-benzylpyrrolidin-3-yl)-1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)urea CHEMBL3495061 MCULE-1774933757 MOLPORT-009-547-664 Z410227280

1.3 CAS No.
1115-70-4
1.4 CID
14219
1.5 Molecular Formula
C21H21ClN4O3 (isomer)
1.6 Inchi
InChI=1S/C4H11N5.ClH/c1-9(2)4(7)8-3(5)6;/h1-2H3,(H5,5,6,7,8);1H
1.7 InChkey
OETHQSJEHLVLGH-UHFFFAOYSA-N
1.8 Canonical Smiles
CN(C)C(=N)N=C(N)N.Cl
1.9 Isomers Smiles
CN(C)C(=N)N=C(N)N.Cl
2. Properties
3.1 Melting point
223-226℃
3.1 Vapour pressure
0.0929mmHg at 25°C
3.1 Precise Quality
165.07800
3.1 PSA
88.99000
3.1 logP
1.05850
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R22;R36/38
4.1 Safety Statements
S26;S36
4.1 Hazard Declaration
H302-H315-H319
4.1 RIDADR
UN1230 - class 3 - PG 2 - Methanol, solution
4.1 Caution Statement
P305 + P351 + P338
4.1 WGK Germany
3
4.1 RTECS
DU1800000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:165.62458g/mol
  • Molecular Formula:C21H21ClN4O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:165.0781231
  • Monoisotopic Mass:165.0781231
  • Complexity:132
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:91.5
  • Heavy Atom Count:10
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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