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Home> Hot Product Listed P   > Phenylalanine,N-[(phenylmethoxy)carbonyl]-
1722-62-9 structure

Phenylalanine,N-[(phenylmethoxy)carbonyl]-

CAS No.:1722-62-9
Molecular Weight:282.80892
Molecular Formula:C3F9P (isomer)
Names and Identifiers
Synonyms

2-((Benzyloxycarbonyl)amino)-3-phenylpropanoic acid 2-(benzyloxycarbonylamino)-3-phenyl-propanoic acid 2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoic acid 2-benzyloxycarbonylamino-3-phenylpropanoic acid 3-phenyl-2-[(phenylmethoxy)carbonylamino]propanoic acid AC1Q5SJI AC1Q71PK ACT07981 AK116007 AKOS000120827 Alanine,N-carboxy-3-phenyl-, N-benzyl ester, DL- (8CI) AM001812 ARONIS001782 BBL000579 Carbobenzoxy-DL-phenylalanine CHEMBL25048 DL-(Carbobenzyloxy)phenylalanine DL-N-(Benzoxycarbonyl)phenylalanine FT-0659964 HMS1586D10 I01-2718 K-8078 KS-00001097 mfcd00063150 MOLPORT-001-494-264 N-(Benzyloxycarbonyl)-DL-phenylalanine n-[(benzyloxy)carbonyl]phenylalanine n-[(benzyloxy)carbonyl]phenylalanine # N-Carbobenzoxy-DL-phenylalanine n-carbobenzyloxy-dl-phenylalanine n-cbz-dl-phenylalanine nsc333486 nsc402059 nsc522449 RRONHWAVOYADJL-UHFFFAOYSA-N SC-09781 STK066065 TRA0083774 z-dl-phenylalanine

Inchi
InChI=1/C15H22N2O.ClH/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3;/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18);1H
Canonical Smiles
CC1=C(C(=CC=C1)C)NC(=O)C2CCCCN2C.Cl
Properties
Appearance
White to off-white microcrystalline powder
Density
1.04
Melting Point
255-257°C (dec.)
Boiling Point
414.3°Cat760mmHg
Vapour
4.52E-06mmHg at 25°C
Flash Point
273.4°C
Storage temp
Store at RT.
Safety and Handling
Risk Statements
R22
Safety Statements
S22;S24/25
Hazard Note
H301
Transport
UN 2811 6.1 / PGIII
Specification

The N-Benzyloxycarbonyl-L-phenylalanine, with the cas registry number 3588-57-6 and EINECS registry number 222-726-9, has the systematic name of N-[(benzyloxy)carbonyl]phenylalanine. The molecular formula of the chemical is C17H17NO4. And it belongs to the following product categories: Amino Acids; Amino Acids (N-Protected); Biochemistry; Cbz-Amino Acids; Cbz-Amino acid series.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.49; (4)ACD/LogD (pH 7.4): 0.02; (5)ACD/BCF (pH 5.5): 2.52; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 17.21; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.591; (14)Molar Refractivity: 81.08 cm3; (15)Molar Volume: 239.7 cm3; (16)Polarizability: 32.14×10-24cm3; (17)Surface Tension: 53 dyne/cm; (18)Density: 1.248 g/cm3; (19)Flash Point: 263.1 °C; (20)Enthalpy of Vaporization: 82.38 kJ/mol; (21)Boiling Point: 511.5 °C at 760 mmHg; (22)Vapour Pressure: 2.76E-11 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)C(NC(=O)OCc1ccccc1)Cc2ccccc2
(2)InChI: InChI=1/C17H17NO4/c19-16(20)15(11-13-7-3-1-4-8-13)18-17(21)22-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,18,21)(H,19,20)
(3)InChIKey: RRONHWAVOYADJL-UHFFFAOYAZ

Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:282.80892g/mol
  • Molecular Formula:C3F9P
  • Exact Mass:282.149891
  • Monoisotopic Mass:282.149891
  • Complexity:282
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:32.3
  • Heavy Atom Count:19
  • 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:2
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  • Fax:86-571-88938652
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  • Fax:86-571-85829153
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  • Tel:86-571-87396430
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