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Home> Encyclopedia >   /  Alcohol & Hydroxybenzene & Ether  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Pharmaceutical  /  Others
Butanamide,3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-2,3,4,5-tetrahydro-2-oxo-1-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-1-benzazepin-3-yl]- structure
Butanamide,3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-2,3,4,5-tetrahydro-2-oxo-1-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-1-benzazepin-3-yl]- structure

Butanamide,3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-2,3,4,5-tetrahydro-2-oxo-1-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-1-benzazepin-3-yl]-

Iupac Name:phenylmethanol
CAS No.:100-51-6
Molecular Weight:108.13800
1. Names and Identifiers
1.1 Name
Butanamide,3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-2,3,4,5-tetrahydro-2-oxo-1-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-1-benzazepin-3-yl]-
1.2 Synonyms

3-[[(2R)-2-Hydroxypropyl]amino]-3-methyl-N-[(3R)-2,3,4,5-tetrahydro-2-oxo-1-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-1-benzazepin-3-yl]-butanamide 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide Butanamide, 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-2,3,4,5-tetrahydro-2-oxo-1-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-1-benzazepin-3-yl]- L-692 L-692,585

1.3 CAS No.
100-51-6
1.4 CID
244
1.5 Molecular Formula
C51H84O23 (isomer)
1.6 Inchi
InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
1.7 InChkey
WVDDGKGOMKODPV-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC=C(C=C1)CO
1.9 Isomers Smiles
C1=CC=C(C=C1)CO
2. 3D Conformer
3. Properties
3.1 Density
1.984
3.2 Melting Point
-15 °C
3.3 Boiling Point
179°C at 760 mmHg
3.4 Vapour
0.158mmHg at 25°C
3.5 Refractive Index
n20/D 1.539(lit.)
3.6 Flash Point
234.5°C
4. Safety and Handling
4.1 Risk Statements
R20/22; R63; R43; R36/37/38; R23/24/25; R45; R40
4.2 Safety Statements
S26-S36/37-S24/25-S23-S53
4.3 Hazard Note
H302 + H332; H319
4.4 PackingGroup
Z01
4.5 Transport
UN 1593 6.1/PG 3
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H332 Harmful if inhaled

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

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

P330 Rinse mouth.

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

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:108.13800g/mol
  • Molecular Formula:C51H84O23
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.1
  • Exact Mass:108.058
  • Monoisotopic Mass:108.058
  • Complexity:55.4
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:20.2A^2
  • Heavy Atom Count:8
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACgmAIwAIAAAgCA AiBCAAACAAAgAAAIiAAACIgINiKAERCAcAAkwAEImAeAwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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