CAS 139126-45-7 1-(Aminomethyl)cyclopropanecarboxylic acid (HCID 15033901)

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Basic information

CAS: 139126-45-7
Standard SMILES: NCC1(C(=O)O)CC1
InChIKey: MJQJJFZHAQFTDZ-UHFFFAOYSA-N
Molecular formula: C5H9NO2
Average molar mass: 115.13 g/mol
Monoisotopic mass: 115.06332853

Names & identifiers

Preferred name: 1-(Aminomethyl)cyclopropanecarboxylic acid
IUPAC: 1-(aminomethyl)cyclopropane-1-carboxylic acid
English name: 1-(Aminomethyl)cyclopropanecarboxylic acid
Molecular formula: C5H9NO2
Molecular weight: 115.13

Names & synonyms

139126-45-71-(AMINOMETHYL)CYCLOPROPANECARBOXYLIC ACID1-(AMINOMETHYL)CYCLOPROPANE-1-CARBOXYLIC ACIDCyclopropanecarboxylic acid, 1-(aminomethyl)-cyclopropanecarboxylic acid, 1-(aminomethyl)-, hydrochlorideCHEMBL370314SCHEMBL1527341SCHEMBL3636622MJQJJFZHAQFTDZ-UHFFFAOYSA-NDTXSID401381702ALBB-012827MFCD06212872

Show more names

KML-34CML-031RARECHEM AL BW 08101-Aminomethyl-cyclopropanecarb1-(aminomethyl)cyclopropanecarboxylic acid 1HCl1-Aminomethyl-cyclopropanecarboxylic acid x HCl, 98%1-(aminomethyl)cyclopropanecarboxylic acid hydrochloride

AKOS005173918MB037171-Aminomethyl-cyclopropanecarboxylic acidSY0725201-(amino-methyl)cyclopropanecarboxylic acid1-aminomethyl-1-cyclopropanecarboxylic acidDB-110975CS-0054282

Database identifiers

CAS: 139126-45-7

Properties

Computed structural properties

XLogP: -3.2
Topological polar surface area: 63.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 8
Formal charge: 0
Complexity: 118

Physicochemical properties

Boiling point: 247 · 247.0±13.0 °C(Predicted)
Density: 1.298 · 1.298±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
pka: 3.37 · 3.37±0.20(Predicted)
form: solid
InChI: 1S/C5H9NO2/c6-3-5(1-2-5)4(7)8/h1-3,6H2,(H,7,8)
InChIKey: MJQJJFZHAQFTDZ-UHFFFAOYSA-N
SMILES: NCC1(CC1)C(O)=O
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H302
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
Hazard Codes: Xn
Risk Statements: 22 · 22-36

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, 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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Eye Irrit. 2 (100%)

Safety data

wgk: WGK 3
risk_code: 22-36
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H319-H302
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501