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N,N-dipropylazetidin-1-amine structure
N,N-dipropylazetidin-1-amine structure

N,N-dipropylazetidin-1-amine

Iupac Name:2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CAS No.:41859-67-0
Molecular Weight:361.822
1. Names and Identifiers
1.1 Name
N,N-dipropylazetidin-1-amine
1.2 Synonyms

1-azetidinamine, n,n-dipropyl- HE377932

1.3 CAS No.
41859-67-0
1.4 CID
39042
1.5 Molecular Formula
C4H10PS (isomer)
1.6 Inchi
InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)
1.7 InChkey
IIBYAHWJQTYFKB-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(C)(C(=O)O)OC1=CC=C(C=C1)CCNC(=O)C2=CC=C(C=C2)Cl
1.9 Isomers Smiles
CC(C)(C(=O)O)OC1=CC=C(C=C1)CCNC(=O)C2=CC=C(C=C2)Cl
2. Properties
3.1 Melting point
184 °C
3.1 Boiling point
203.7°C at 760 mmHg
3.1 Refractive index
1.583
3.1 Precise Quality
361.10800
3.1 PSA
75.63000
3.1 logP
3.94540
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R22
4.1 Safety Statements
S36
4.1 Hazard Declaration
H302
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P301 + P312 + P330
4.1 WGK Germany
1
4.1 RTECS
UE8755000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

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

5. Computational chemical data
  • Molecular Weight:361.822g/mol
  • Molecular Formula:C4H10PS
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:361.1080858
  • Monoisotopic Mass:361.1080858
  • Complexity:452
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:75.6
  • Heavy Atom Count:25
  • 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:1
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