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Home> Encyclopedia >   /  Cardiovascular Agents  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Pharmaceuticals and Biochemicals  /  Organic Intermediate
Cyclopentaneacetic acid, 1-(dimethylamino)-, methyl ester (9CI) structure
Cyclopentaneacetic acid, 1-(dimethylamino)-, methyl ester (9CI) structure

Cyclopentaneacetic acid, 1-(dimethylamino)-, methyl ester (9CI)

Iupac Name:2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,
3-diazaspiro[4.4]non-1-en-4-one
CAS No.:138402-11-6
Molecular Weight:428.52942
1. Names and Identifiers
1.1 Name
Cyclopentaneacetic acid, 1-(dimethylamino)-, methyl ester (9CI)
1.2 Synonyms

AK440963 AKOS027400765 CTK0H1140 cyclopentaneacetic acid 1-(dimethylamino)-,methyl ester DTXSID80667716 methyl [1-(dimethylamino)cyclopentyl]acetate methyl 2-(1-(dimethylamino)cyclopentyl)acetate methyl 2-[1-(dimethylamino)cyclopentyl]acetate OR232522

1.3 CAS No.
138402-11-6
1.4 CID
3749
1.5 Molecular Formula
C7H9CLO3 (isomer)
1.6 Inchi
InChI=1/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
1.7 InChkey
YOSHYTLCDANDAN-UHFFFAOYSA-N
1.8 Canonical Smiles
CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5
1.9 Isomers Smiles
CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5
2. 3D Conformer
3. Properties
3.1 Melting Point
180-181℃
3.2 Vapour
1.05E-16mmHg at 25°C
3.3 Refractive Index
1.689
3.4 Flash Point
346.3°C
4. Safety and Handling
4.1 Risk Statements
R22
4.2 Safety Statements
S26
4.3 HazardClass
6.1
4.4 Transport
HAZARD
5. 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

6. Computational chemical data
  • Molecular Weight:428.52942g/mol
  • Molecular Formula:C7H9CLO3
  • Exact Mass:428.23246
  • Monoisotopic Mass:428.23246
  • Complexity:682
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:87.1
  • Heavy Atom Count:32
  • 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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