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60643-86-9 structure

Vigabatrin

Iupac Name:4-aminohex-5-enoic acid
CAS No.:60643-86-9
Molecular Weight:129.159
Molecular Formula:C6H11NO2 (isomer)
1. Names and Identifiers
1.1 Synonyms

( inverted exclamation marka)-4-aminohex-5-enoic acid ( inverted question mark)-gamma-vinyl gaba (?)-4-aminohex-5-enoic acid (?)-gamma-vinyl gaba (+/-)-?-vinyl gaba (+/-)-4-amino-5-hexenoic acid (+/-)-4-aminohexenoic acid (+/-)-gamma-vinyl gaba (+/-)-gamma-vinyl-gaba (+/-)-vigabatrin (a+/-)-gamma-vinyl gaba (inverted question mark)-gamma-vinyl gaba (r,s)-4-amino-5-hexenoic acid (y)-gamma-vinyl gaba .gamma.-vinyl gaba .gamma.-vinyl-.gamma.-aminobutyric acid .gamma.-vinyl-gaba 4-amino-5-hexenoic acid 4-amino-hex-5-enoic acid 4-aminohex-5-enoic acid 4-aminohexenoic acid 5-hexenoic acid, 4-amino- AB00053309 AB00053309_04 AB0010729 AC1L1KUZ acid, gamma-vinyl-gamma-aminobutyric ACN-036276 AK117754 AN-39442 AOB6800 AS-11778 aventis brand of vigabatrin bdbm50118886 BIOMOL-NT_000247 BPBIO1_000465 BPBIO1_000925 BRD-A07893380-001-01-6 BSPBIO_000421 BSPBIO_003469 C07500 cas-60643-86-9 CCG-205350 chebi:63638 CHEMBL89598 cpp-109 D00535 D0R3QY DB01080 DIVK1C_006760 dsstox_rid_79637 DTXSID4041153 einecs 270-929-6 EU-0101277 FT-0700968 gamma vinyl gaba gamma vinyl gamma aminobutyric acid gamma-vinyl gaba gamma-vinyl-gaba gamma-vinyl-gamma-aminobutyric acid gtpl4821 gvg hexenoic acid, 4-amino HMS1569F03 HMS2094M21 HMS2096F03 HMS3263P16 hoechst brand of vigabatrin KB-81443 KBIO1_001704 KBIO2_000848 KBIO2_003416 KBIO2_005984 KBIO3_002973 KBIOSS_000848 LOPAC0_001277 LS-75569 m071754 mdl 71,754 mdl 71754 mdl-71754 mfcd00274577 NCGC00016087-03 NCGC00016087-04 NCGC00016087-05 NCGC00016087-06 NCGC00016087-07 NCGC00016087-08 NCGC00016087-09 NCGC00016087-11 NCGC00024802-02 NCGC00024802-03 NCGC00024802-04 NCGC00024802-05 NCGC00024802-06 NCGC00261962-01 PJDFLNIOAUIZSL-UHFFFAOYSA-N PRESTWICK_837 PRESTWICK0_000501 PRESTWICK1_000501 PRESTWICK2_000501 PRESTWICK3_000501 Q-201924 rmi 71754 rmi-71754 rmi-71890 sabril sabril (tn) sabrilex sabrilex (tn) SC-20397 SCHEMBL26714 SPBIO_002342 SPECPLUS_000664 SPECTRUM_000368 SPECTRUM1502036 SPECTRUM3_001825 sr-01000075653 SR-01000075653-6 tox21_501277 V 8261 V8261_SIGMA vigabatrin (jan/usan/inn) vigabatrin [usan:ban:inn] vigabatrin [usan:inn:ban] vigabatrin aventis brand vigabatrin hcl vigabatrin hoechst brand vigabatrin yamanouchi brand vigabatrina vigabatrina [spanish] vigabatrine vigabatrine [french] vigabatrinum vigabatrinum [latin] vinyl .gamma.-aminobutyric acid vinyl gamma-aminobutyric acid W-5102 yamanouchi brand of vigabatrin

1.2 Inchi
InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)
1.3 InChkey
PJDFLNIOAUIZSL-UHFFFAOYSA-N
1.4 Canonical Smiles
C=CC(CCC(=O)O)N
2. 3D Conformer
3. Properties
3.1 Other physical and chemical properties
Solid
3.2 HS Code
2922499990
3.3 Storage temp
Desiccate at +4°C
4. Safety and Handling
4.1 Hazard Codes
Xi
4.2 Risk Statements
R36/37/38
4.3 Safety Statements
S26;S36
4.4 Safety
Hazard Codes:Xi
Risk Statements:36/37/38
36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements:26-36
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing
WGK Germany:2
4.5 Specification

Safety Statements:26-36
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing
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 – 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/…if 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

7. Precursor and Product
8. Computational chemical data
  • Molecular Weight:129.159g/mol
  • Molecular Formula:C6H11NO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:_2.2
  • Exact Mass:129.079
  • Monoisotopic Mass:129.079
  • Complexity:112
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:63.3A^2
  • Heavy Atom Count:9
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgCI ACDSCACAAAAgAAAIAIEAAAgAABIAgQAAQAAEkAAAAACsAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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