CAS 5856-62-2 2-Amino-1-butanol, (+)- (HCID 120084)

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Basic information

CAS: 5856-62-2
Standard SMILES: CC[C@H](N)CO
InChIKey: JCBPETKZIGVZRE-BYPYZUCNSA-N
Molecular formula: C4H11NO
Average molar mass: 89.14 g/mol
Monoisotopic mass: 89.08406397

Names & identifiers

Preferred name: 2-Amino-1-butanol, (+)-
IUPAC: (2S)-2-aminobutan-1-ol
English name: (S)-(+)-2-Amino-1-butanol
Molecular formula: C4H11NO
Molecular weight: 89.14

Names & synonyms

5856-62-2(S)-(+)-2-Amino-1-butanol(2S)-2-aminobutan-1-ol2-Amino-1-butanol, (+)-(+)-2-Amino-1-butanol98JEM4YEBREINECS 227-475-9(+)-2-AMINOBUTANOLL-(+)-2-AMINOBUTANOL[S]-(+)-2-amino-1-butanolRefChem:463253227-475-9

Show more names

2-AMINO-1-BUTANOLD-2-AMINO-1-BUTANOLtube1179D-amino-2-butanolL-2-Aminobutan-1-ol(S)(+)-2-AMINOBUTANOL

(S)-2-aminobutan-1-olL-2-Aminobutanol(S)-2-amino-1-butanol1-Butanol, 2-amino-, (2S)-(s)-2-aminobutanolMFCD00064418UNII-98JEM4YEBR(S)-2-amino-butanol

Database identifiers

CAS: 5856-62-2
PubChem CID: 120084
DTXSID: DTXSID201367538
UNII: 98JEM4YEBR
EC Number: 227-475-9
Nikkaji: J9.125A

Properties

Computed structural properties

XLogP: -0.4
Topological polar surface area: 46.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 6
Formal charge: 0
Complexity: 30.7

Physicochemical properties

Melting point: -2 °C · -2 °C(lit.)
Boiling point: 179 · 179-183 °C(lit.)
alpha: 20 · [α]D20 +9~+11° (neat)
Density: 0.944 g/mL · 0.944 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.4521(lit.)
Flash point: 184 °F · 184 °F
storage temp.: 2 · 2-8°C(protect from light)
solubility: Soluble in water
form: clear liquid
pka: 1 · pK1: 9.52(+1) (25°C)
color: Clear colorless to slightly yellowish viscous liquid
optical activity: 20 · [α]20/D +10°, neat
Water Solubility: 1000 g/L · 1000g/L at 25℃
Sensitive: Air Sensitive & Hygroscopic
BRN: 1718930 · 1718930
InChI: 1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3/t4-/m0/s1

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (93.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 58 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Status: Cease Manufacture Update: 10-04-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19252

(S)-(+)-2-Amino-1-butanol: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (93.1%)

Safety data

PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
rtecs: EK9625000
ridadr: UN 2735 8/PG 3
hs_code: 29221990
risk_code: 34-37-22
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III

Chemistry & industry

Applications · 1 item

Uses(S)-(+)-2-Amino-1-butanol is a chiral amino alcohol that may be used in the synthesis of (S)-2-(6-benzylamino-9-isopropyl-9H-purin-2-ylamino) butan-1-ol, an (S)-enantiomer of roscovitine. It can also be used to synthesize homochiral 2-methylpyrroles. (S)-(+)-2-Amino-1-butanol is an intermediate for the synthesis of (S,S)-ethambutol, an antibacterial agent for treating tuberculosis.