Angiotensin IIIinhibitor (human), N2-(N-methylglycyl)-4-L-valine- (9CI) structure

3D Mol Similar

Angiotensin IIIinhibitor (human), N2-(N-methylglycyl)-4-L-valine- (9CI)

Iupac Name：2-[[3-methyl-4-(2,2,
2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-benzimidazole

CAS No.: 103577-45-3

Molecular Weight：369.36147

Modify Date.: 2022-03-08 00:12

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1. Names and Identifiers

1.1 Name: Angiotensin IIIinhibitor (human), N2-(N-methylglycyl)-4-L-valine- (9CI)
1.2 Synonyms: (2s,3s)-2-[[(2s)-1-[(2s)-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-[[(2s)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1h-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid (2s,3s)-2-{[(2s)-1-[(2s)-2-[(2s)-2-[(2s)-2-[(2s)-2-[(2s)-5-[(diaminomethylidene)amino]-2-[2-(methylamino)acetamido]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylbutanamido]-3-(3h-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-methylpentanoic acid 1-sar-5-val-8-ile-angiotensin ii 1-svi-ang ii AC1L56OE AM024744 Angiotensin II, 1-(N-methylglycine)-5-L-valine-8-L-isoleucine- angiotensin ii, sar(1)-val(5)-ile(8)- angiotensin ii, sarcosyl(1)-valyl(5)-isoleucine(8)- AngiotensinII, 1-(N-methylglycine)-5-L-valine-8-L-isoleucine- BDBM50229420 CGP 43356 CHEMBL77838

1.3 CAS No.: 103577-45-3

1.4 CID: 3883

1.5 Molecular Formula: C₇H₇N₃O₄ (isomer)

1.6 Inchi: InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)

1.7 InChkey: MJIHNNLFOKEZEW-UHFFFAOYSA-N

1.8 Canonical Smiles: CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F

1.9 Isomers Smiles: CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F

2. Properties

3.1 Density: 1.431

3.1 Melting point: 178-182oC.

3.1 Boiling point: 422.1°C at 760 mmHg

3.1 Refractive index: 1.591

3.1 Flash Point: 189.2°C

3.1 Vapour pressure: 2.55E-10mmHg at 25°C

3.1 Precise Quality: 369.07600

3.1 PSA: 87.08000

3.1 logP: 4.38090

3. Safety and Handling

4.1 Symbol: GHS07

4.1 Signal Word: Warning

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S26;S36

4.1 Hazard Declaration: H315-H319-H335

4.1 RIDADR: NONH for all modes of transport

4.1 Caution Statement: P305 + P351 + P338

4.1 WGK Germany: 2

4.1 RTECS: DD9487500

4. 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

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5. Computational chemical data

Molecular Weight: 369.36147g/mol
Molecular Formula: C_₇H_₇N_₃O_₄
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 369.07588236
Monoisotopic Mass: 369.07588236
Complexity: 480
Rotatable Bond Count: 5
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 8
Topological Polar Surface Area: 87.1
Heavy Atom Count: 25
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: AAADccB7MYBAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB/AAAHwQQAAAADAzl3ha/1rbJlAqgAzRnZEDK2i3xMrAJ2SA+fJiMbuLkuZuWOCjukBrI6CcQAAAOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

7. Realated Product Infomation

4474-91-3 ANGIOTENSIN II, HUMAN

12687-51-3 ANGIOTENSIN III, HUMAN

484-42-4 ANGIOTENSIN I, HUMAN

13602-53-4 ANGIOTENSIN III, HUMAN

70937-97-2 ANGIOTENSIN I HUMAN ACETATE HYDRATE

52580-29-7 Angiotensin II (1-4), human

28659-77-0 enantio-Angiotensin II,5-D-valine- (8CI,9CI)

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