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6453-58-3

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Basic Information
CAS No.: 6453-58-3
Name: 5-[[AMINO(IMINO)METHYL]AMINO]-2-(BENZOYLAMINO)PENTANOIC ACID
Article Data: 6
Molecular Structure:
Molecular Structure of 6453-58-3 (5-[[AMINO(IMINO)METHYL]AMINO]-2-(BENZOYLAMINO)PENTANOIC ACID)
Formula: C13H18N4O3
Molecular Weight: 278.311
Synonyms: Arginine,N2-benzoyl-, DL- (8CI);DL-Arginine, N2-benzoyl-;N-Benzoyl-DL-arginine;
Density: 1.33 g/cm3
Melting Point: 285℃
Hazard Symbols: R36/37/38:Irritating to eyes, respiratory system and skin.;
Risk Codes:  Xi:Irritant;
">  Xi:Irritant;
PSA: 128.30000
LogP: 1.71470
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Specification

The Arginine, N2-benzoyl- is an organic compound with the formula C13H18N4O3. The systematic name of this chemical is N2-benzoyl-N5-(diaminomethylidene)ornithine. With the CAS registry number 6453-58-3, it is also named as -Benzoylamino-5-guanidino-pentanoic acid.

Physical properties about Arginine, N2-benzoyl- are: (1)ACD/LogP: 0.05; (2)# of Rule of 5 Violations: 1; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 7; (8)#H bond donors: 6; (9)#Freely Rotating Bonds: 7; (10)Polar Surface Area: 65.45 Å2; (11)Index of Refraction: 1.612; (12)Molar Refractivity: 72.4 cm3; (13)Molar Volume: 208.2 cm3; (14)Polarizability: 28.7×10-24cm3; (15)Surface Tension: 57 dyne/cm; (16)Density: 1.33 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(NC(C(=O)O)CCC/N=C(\N)N)c1ccccc1
(2)InChI: InChI=1/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)
(3)InChIKey: RSYYQCDERUOEFI-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)
(5)Std. InChIKey: RSYYQCDERUOEFI-UHFFFAOYSA-N