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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Pharmaceuticals and Biochemicals  /  Pharmaceutical  /  Antineoplastic Agents  /  Organic Intermediates
3-(Methylpentylamino)-propanamide structure
3-(Methylpentylamino)-propanamide structure

3-(Methylpentylamino)-propanamide

Iupac Name:N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;hydrochloride
CAS No.:183319-69-9
Molecular Weight:429.901
1. Names and Identifiers
1.1 Name
3-(Methylpentylamino)-propanamide
1.2 Synonyms

Propanamide, 3-(methylpentylamino)-

1.3 CAS No.
183319-69-9
1.4 CID
176871
1.5 Inchi
InChI=1S/C22H23N3O4.ClH/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22;/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25);1H
1.6 InChkey
GTTBEUCJPZQMDZ-UHFFFAOYSA-N
1.7 Canonical Smiles
COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC.Cl
1.8 Isomers Smiles
COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC.Cl
2. Properties
3.1 Melting point
223-225°C
3.1 Vapour pressure
4.52E-12mmHg at 25°C
3.1 Precise Quality
429.14600
3.1 PSA
74.73000
3.1 logP
4.28010
3.1 pKa
16.39±0.40(Predicted)
3. Safety and Handling
4.1 Safety Statements
24/25
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Carcinogenicity, Category 2

Reproductive toxicity, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H351 Suspected of causing cancer

H361 Suspected of damaging fertility or the unborn child

H411 Toxic 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.

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.

P273 Avoid release to the environment.

Response

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

P330 Rinse mouth.

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

P391 Collect spillage.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Other Information
5.0 Uses
3-(Methylpentylamino)-propanamide is a compound useful in organic synthesis.
6. Computational chemical data
  • Molecular Weight:429.901g/mol
  • Molecular Formula:
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:429.1455339
  • Monoisotopic Mass:429.1455339
  • Complexity:525
  • Rotatable Bond Count:11
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:74.7
  • Heavy Atom Count:30
  • 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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