CAS 34839-13-9 1-Amino-3-chloro-2-propanol hydrochloride, (S)- (HCID 135010)

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Basic information

CAS: 34839-13-9
Standard SMILES: Cl.NC[C@H](O)CCl
InChIKey: ZCPJBHYNOFIAPJ-AENDTGMFSA-N
Molecular formula: C3H9Cl2NO
Average molar mass: 146.01 g/mol
Monoisotopic mass: 145.00611927

Names & identifiers

Preferred name: 1-Amino-3-chloro-2-propanol hydrochloride, (S)-
IUPAC: (2S)-1-amino-3-chloropropan-2-ol;hydrochloride
English name: (S)-1-Amino-3-chloro-2-propanol hydrochloride
Molecular formula: C3H9Cl2NO
Molecular weight: 146.01

Names & synonyms

34839-13-9(S)-1-Amino-3-chloro-2-propanol hydrochloride(-)-1-Amino-3-chloro-2-propanol hydrochloride1-Amino-3-chloro-2-propanol hydrochloride, (S)-UNII-6H2E3OXB136H2E3OXB132-Propanol, 1-amino-3-chloro-, hydrochloride, (S)-(2S)-1-amino-3-chloro-2-propanol hydrochloride1-AMINO-3-CHLORO-2-PROPANOL HYDROCHLORIDE, (-)-1-AMINO-3-CHLORO-2-PROPANOL HYDROCHLORIDE, (2S)-2-PROPANOL, 1-AMINO-3-CHLORO-, HYDROCHLORIDE (1:1), (2S)-RefChem:196996

Show more names

Linezolid Impurity 83Linezolid Impurity 26 HClLinezolid Impurity(Hydrochloride）(S)-1-AMINO-3-CHLORO-2-PROPANOL HCLLinezolid Impurity 65 Hydrochloride(2S)-1-Amino-3-chloro-2-propanol HCl(S)-3-Chloro-1-Amino-2-Propanol Chloride

(S)-1-Amino-3-chloropropan-2-ol hydrochlorideMFCD09056870(2S)-1-amino-3-chloropropan-2-ol hydrochlorideC3H9Cl2NO(2S)-1-amino-3-chloropropan-2-ol;hydrochloride(2S)-1-AMINO-3-CHLORO-PROPAN-2-OL HYDROCHLORIDE2-Propanol,2-Propanol, 1-amino-3-chloro-, hydrochloride, (2S)-

Properties

Computed structural properties

Topological polar surface area: 46.3 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 7
Formal charge: 0
Complexity: 34

Physicochemical properties

Melting point: 131 °C · >131°C (dec.)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: DMSO (Slightly), Water (Slightly)
form: Solid
color: White
optical activity: Consistent with structure
InChI: InChI=1/C3H8ClNO.ClH/c4-1-3(6)2-5;/h3,6H,1-2,5H2;1H/t3-;/s3
InChIKey: ZCPJBHYNOFIAPJ-OQFXAWDINA-N
SMILES: [C@H](O)(CN)CCl.Cl |&1:0,r|
FDA UNII: 6 H2E3OXB13 · 6H2E3OXB13
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Toxicity: 50 · rat,LD50,oral,> 500mg/kg (500mg/kg),Contraception. Vol. 9, Pg. 451, 1974.

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

Toxicity: rat,LD50,oral,> 500mg/kg (500mg/kg),Contraception. Vol. 9, Pg. 451, 1974.
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses(S)-1-Amino-3-chloro-2-propanol Hydrochloride is used in biological studies as an orally active male antifertility agent which is mediated by an effect on epididymal and vas deferens sperm.