2-Amino-4-phenyl-5-methylthiazole

HCID 96129CAS 30709-67-2

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1sc(N)nc1-c1ccccc1
InChIKey: HTXQOROHFFYFMC-UHFFFAOYSA-N
Molecular formula: C10H10N2S
Average molar mass: 190.27 g/mol
Monoisotopic mass: 190.05646932

Names & identifiers

Preferred name: 2-Amino-4-phenyl-5-methylthiazole
IUPAC: 5-methyl-4-phenyl-1,3-thiazol-2-amine
English name: 5-METHYL-4-PHENYL-THIAZOL-2-YLAMINE
Molecular formula: C10H10N2S
Molecular weight: 190.26

Names & synonyms

30709-67-22-Amino-5-methyl-4-phenylthiazole5-Methyl-4-phenyl-1,3-thiazol-2-amine5-Methyl-4-phenyl-2-thiazolamineThiazole, 2-amino-5-methyl-4-phenyl-2-Amino-4-phenyl-5-methylthiazole2-Thiazolamine,5-methyl-4-phenyl-LE89AC2WOONSC 54435BRN 0137628NSC-54435DTXSID60184734

Show more names

AURORA 8494AKOS B000315AKOS BC-1558AKOS BBS-00004742TIMTEC-BB SBB009161ART-CHEM-BB B000315CHEMBRDG-BB 4102420IFLAB-BB F1386-0374

4-27-00-04978 (Beilstein Handbook Reference)RefChem:464363DTXCID00107225626-279-45-Methyl-4-phenyl-thiazol-2-ylamine5-methyl-4-phenylthiazol-2-amineMFCD006172572-Thiazolamine, 5-methyl-4-phenyl-

Database identifiers

CAS: 30709-67-2
PubChem CID: 96129
DTXSID: DTXSID60184734
ChEMBL: CHEMBL172066
UNII: LE89AC2WOO
EC Number: 626-279-4
Nikkaji: J1.397.375J

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 67.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 168

Experimental & physicochemical properties

LogP2.75

Physicochemical properties

Melting point: 122 · 122-126 °C
Boiling point: 350 ℃ · 350℃
Density: 1.219 · 1.219
Flash point: 165 ℃ · 165℃
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: 10 mg/mg; · DMF: 10 mg/mg; DMSO: 10 mg/mg; Ethanol: 12.5 mg/ml; PBS (pH 7.2): 0.15 mg/ml
form: A crystalline solid
pka: 4.81 · 4.81±0.10(Predicted)
InChI: 1S/C10H10N2S/c1-7-9(12-10(11)13-7)8-5-3-2-4-6-8/h2-6H,1H3,(H2,11,12)
InChIKey: HTXQOROHFFYFMC-UHFFFAOYSA-N
SMILES: Cc1sc(N)nc1-c2ccccc2
CAS DataBase Reference: 30709 · 30709-67-2(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 89 AC2WOO · LE89AC2WOO
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H315-H318-H335-H319
Precautionary statements: 261 · P261-P280-P305+P351+P338-P280h
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 22 · 22-37/38-41
Safety Statements: 26 · 26-36/37/39
WGK Germany: 3 · 3
RTECS: 2650000 · XJ2650000
HazardClass: IRRITANT
HS Code: 2934100090 · 2934100090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.