CAS 139-86-6 2-Thienylalanine (HCID 91444)

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Basic information

CAS: 139-86-6
Standard SMILES: NC(Cc1cccs1)C(=O)O
InChIKey: WTOFYLAWDLQMBZ-UHFFFAOYSA-N
Molecular formula: C7H9NO2S
Average molar mass: 171.22 g/mol
Monoisotopic mass: 171.0353997

Names & identifiers

Preferred name: 2-Thienylalanine
IUPAC: 2-amino-3-thiophen-2-ylpropanoic acid
English name: β-(2-Thienyl)-D-alanine
Molecular formula: C7H9NO2S
Molecular weight: 171.21686

Names & synonyms

2021-58-12-Thiophenealanine2-ThienylalanineNSC 7546ZK0RDK1XBbeta-2-Thienyl-DL-alanineX 151EINECS 205-378-2alpha-Amino-2-thiophenepropanoic acidNSC-754EINECS 217-967-12-Thiophenepropionic acid, alpha-amino-

Show more names

3-(2-thienyl)alanineβ-(2-Thienyl)-D-alanineβ-(2-thienyl)-d-alanineα-Amino-2-thiophenepropionic acidalpha-amino-2-thiophenepropanoicacialpha-amino-2-thiophenepropionicacialpha-amino-2-thiophenepropanoicacid(S)-α-Amino-2-thiophenepropanoic acid

DTXSID10862813DL-3-(2-THIENYL)ALANINE.BETA.-2-THIENYL-DL-ALANINEbeta2dlThienylalanine3(2Thienyl)DLalanineRefChem:483738DTXCID20218509alpha-aminothiophene propanoic acid

Database identifiers

CAS: 139-86-6、2021-58-1
PubChem CID: 91444
DTXSID: DTXSID10862813
ChEBI: CHEBI:233112
UNII: 6ZK0RDK1XB
EC Number: 217-967-1
Nikkaji: J59.668J

Properties

Computed structural properties

XLogP: -1.7
Topological polar surface area: 91.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 11
Formal charge: 0
Complexity: 151

Experimental & physicochemical properties

Physical DescriptionFaintly beige powder; [Sigma-Aldrich MSDS]

Physicochemical properties

Boiling point: 105.25 °C · 105.25°C (rough estimate)
Density: 1.2495 · 1.2495 (rough estimate)
refractive index: 1.61 · 1.6100 (estimate)
FDA UNII: 6 ZK0RDK1XB · 6ZK0RDK1XB
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
RTECS: 290000 · XN0290000

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.